bis(2-(cyclohexylmethyl)-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-azaspiro[4.5]decan-1-one);N,N'-dimethyl-N'-[[3-(1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine;8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-[(1-methylpyrazol-3-yl)methyl]-2-azaspiro[4.5]decan-1-one

C99H163N21O7 — CID 160802439

IUPACbis(2-(cyclohexylmethyl)-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-azaspiro[4.5]decan-1-one);N,N'-dimethyl-N'-[[3-(1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine;8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-[(1-methylpyrazol-3-yl)methyl]-2-azaspiro[4.5]decan-1-one
SMILESCNCCN(C)Cc1nn2c(c1C1CCC3(CC1)CCN(CC1CCCCC1)C3=O)COCC2.CNCCN(C)Cc1nn2c(c1C1CCC3(CC1)CCN(CC1CCCCC1)C3=O)COCC2.CNCCN(C)Cc1nn2c(c1C1CCC3(CC1)CCN(Cc1ccn(C)n1)C3=O)COCC2.CNCCN(C)Cc1nn2c(c1C1CCC3(CCCO3)CC1)CCC2
InChIInChI=1S/2C27H45N5O2.C25H39N7O2.C20H34N4O/c2*1-28-13-15-30(2)19-23-25(24-20-34-17-16-32(24)29-23)22-8-10-27(11-9-22)12-14-31(26(27)33)18-21-6-4-3-5-7-21;1-26-10-13-29(2)17-21-23(22-18-34-15-14-32(22)28-21)19-4-7-25(8-5-19)9-12-31(24(25)33)16-20-6-11-30(3)27-20;1-21-11-13-23(2)15-17-19(18-5-3-12-24(18)22-17)16-6-9-20(10-7-16)8-4-14-25-20/h2*21-22,28H,3-20H2,1-2H3;6,11,19,26H,4-5,7-10,12-18H2,1-3H3;16,21H,3-15H2,1-2H3
InChIKeySDGJTSJSCNOPSL-UHFFFAOYSA-N
MW1759.53 g/mol
LogP11.60
Rot. Bonds30

About bis(2-(cyclohexylmethyl)-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-azaspiro[4.5]decan-1-one);N,N'-dimethyl-N'-[[3-(1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine;8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-[(1-methylpyrazol-3-yl)methyl]-2-azaspiro[4.5]decan-1-one

bis(2-(cyclohexylmethyl)-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-azaspiro[4.5]decan-1-one);N,N'-dimethyl-N'-[[3-(1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine;8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-[(1-methylpyrazol-3-yl)methyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 160802439) has the molecular formula C99H163N21O7 and a molecular weight of 1759.53 g/mol. Its IUPAC name is bis(2-(cyclohexylmethyl)-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-azaspiro[4.5]decan-1-one);N,N'-dimethyl-N'-[[3-(1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine;8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-[(1-methylpyrazol-3-yl)methyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Namebis(2-(cyclohexylmethyl)-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-azaspiro[4.5]decan-1-one);N,N'-dimethyl-N'-[[3-(1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine;8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-[(1-methylpyrazol-3-yl)methyl]-2-azaspiro[4.5]decan-1-one
PubChem CID160802439
Molecular FormulaC99H163N21O7
Molecular Weight1759.53 g/mol
Exact Mass1758.30
IUPAC Namebis(2-(cyclohexylmethyl)-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-azaspiro[4.5]decan-1-one);N,N'-dimethyl-N'-[[3-(1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine;8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-[(1-methylpyrazol-3-yl)methyl]-2-azaspiro[4.5]decan-1-one
SMILESCNCCN(C)Cc1nn2c(c1C1CCC3(CC1)CCN(CC1CCCCC1)C3=O)COCC2.CNCCN(C)Cc1nn2c(c1C1CCC3(CC1)CCN(CC1CCCCC1)C3=O)COCC2.CNCCN(C)Cc1nn2c(c1C1CCC3(CC1)CCN(Cc1ccn(C)n1)C3=O)COCC2.CNCCN(C)Cc1nn2c(c1C1CCC3(CCCO3)CC1)CCC2
InChIInChI=1S/2C27H45N5O2.C25H39N7O2.C20H34N4O/c2*1-28-13-15-30(2)19-23-25(24-20-34-17-16-32(24)29-23)22-8-10-27(11-9-22)12-14-31(26(27)33)18-21-6-4-3-5-7-21;1-26-10-13-29(2)17-21-23(22-18-34-15-14-32(22)28-21)19-4-7-25(8-5-19)9-12-31(24(25)33)16-20-6-11-30(3)27-20;1-21-11-13-23(2)15-17-19(18-5-3-12-24(18)22-17)16-6-9-20(10-7-16)8-4-14-25-20/h2*21-22,28H,3-20H2,1-2H3;6,11,19,26H,4-5,7-10,12-18H2,1-3H3;16,21H,3-15H2,1-2H3
InChIKeySDGJTSJSCNOPSL-UHFFFAOYSA-N
XLogP11.60
TPSA248.03 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001759.53
LogP ≤ 511.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Analyze bis(2-(cyclohexylmethyl)-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-azaspiro[4.5]decan-1-one);N,N'-dimethyl-N'-[[3-(1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine;8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-[(1-methylpyrazol-3-yl)methyl]-2-azaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-(cyclohexylmethyl)-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-azaspiro[4.5]decan-1-one);N,N'-dimethyl-N'-[[3-(1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine;8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-[(1-methylpyrazol-3-yl)methyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of bis(2-(cyclohexylmethyl)-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-azaspiro[4.5]decan-1-one);N,N'-dimethyl-N'-[[3-(1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine;8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-[(1-methylpyrazol-3-yl)methyl]-2-azaspiro[4.5]decan-1-one (CID 160802439) is bis(2-(cyclohexylmethyl)-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-azaspiro[4.5]decan-1-one);N,N'-dimethyl-N'-[[3-(1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine;8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-[(1-methylpyrazol-3-yl)methyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for bis(2-(cyclohexylmethyl)-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-azaspiro[4.5]decan-1-one);N,N'-dimethyl-N'-[[3-(1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine;8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-[(1-methylpyrazol-3-yl)methyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for bis(2-(cyclohexylmethyl)-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-azaspiro[4.5]decan-1-one);N,N'-dimethyl-N'-[[3-(1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine;8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-[(1-methylpyrazol-3-yl)methyl]-2-azaspiro[4.5]decan-1-one is CNCCN(C)Cc1nn2c(c1C1CCC3(CC1)CCN(CC1CCCCC1)C3=O)COCC2.CNCCN(C)Cc1nn2c(c1C1CCC3(CC1)CCN(CC1CCCCC1)C3=O)COCC2.CNCCN(C)Cc1nn2c(c1C1CCC3(CC1)CCN(Cc1ccn(C)n1)C3=O)COCC2.CNCCN(C)Cc1nn2c(c1C1CCC3(CCCO3)CC1)CCC2.
What is the InChIKey of bis(2-(cyclohexylmethyl)-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-azaspiro[4.5]decan-1-one);N,N'-dimethyl-N'-[[3-(1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine;8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-[(1-methylpyrazol-3-yl)methyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is SDGJTSJSCNOPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H45N5O2.C25H39N7O2.C20H34N4O/c2*1-28-13-15-30(2)19-23-25(24-20-34-17-16-32(24)29-23)22-8-10-27(11-9-22)12-14-31(26(27)33)18-21-6-4-3-5-7-21;1-26-10-13-29(2)17-21-23(22-18-34-15-14-32(22)28-21)19-4-7-25(8-5-19)9-12-31(24(25)33)16-20-6-11-30(3)27-20;1-21-11-13-23(2)15-17-19(18-5-3-12-24(18)22-17)16-6-9-20(10-7-16)8-4-14-25-20/h2*21-22,28H,3-20H2,1-2H3;6,11,19,26H,4-5,7-10,12-18H2,1-3H3;16,21H,3-15H2,1-2H3.
What are the key properties of bis(2-(cyclohexylmethyl)-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-azaspiro[4.5]decan-1-one);N,N'-dimethyl-N'-[[3-(1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine;8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-[(1-methylpyrazol-3-yl)methyl]-2-azaspiro[4.5]decan-1-one?
bis(2-(cyclohexylmethyl)-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-azaspiro[4.5]decan-1-one);N,N'-dimethyl-N'-[[3-(1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine;8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-[(1-methylpyrazol-3-yl)methyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 1759.53 g/mol, XLogP of 11.60, 30 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(cyclohexylmethyl)-8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-azaspiro[4.5]decan-1-one);N,N'-dimethyl-N'-[[3-(1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine;8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-2-[(1-methylpyrazol-3-yl)methyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 160802439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).