tert-butyl 8-methyl-10-oxo-9-[2-oxo-2-[[2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate;1,3-difluorobenzene

C37H43F2N5O5 — CID 143627180

IUPACtert-butyl 8-methyl-10-oxo-9-[2-oxo-2-[[2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate;1,3-difluorobenzene
SMILESCC1CN(C(=O)OC(C)(C)C)C2(CCCC2)C(=O)N1CC(=O)Nc1ccc2c(c1)CC(C(=O)Nc1ccccn1)C2.Fc1cccc(F)c1
InChIInChI=1S/C31H39N5O5.C6H4F2/c1-20-18-36(29(40)41-30(2,3)4)31(12-6-7-13-31)28(39)35(20)19-26(37)33-24-11-10-21-15-23(16-22(21)17-24)27(38)34-25-9-5-8-14-32-25;7-5-2-1-3-6(8)4-5/h5,8-11,14,17,20,23H,6-7,12-13,15-16,18-19H2,1-4H3,(H,33,37)(H,32,34,38);1-4H
InChIKeyDINYYUPSVNAHSO-UHFFFAOYSA-N
MW675.78 g/mol
LogP6.12
Rot. Bonds5

About tert-butyl 8-methyl-10-oxo-9-[2-oxo-2-[[2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate;1,3-difluorobenzene

tert-butyl 8-methyl-10-oxo-9-[2-oxo-2-[[2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate;1,3-difluorobenzene (PubChem CID 143627180) has the molecular formula C37H43F2N5O5 and a molecular weight of 675.78 g/mol. Its IUPAC name is tert-butyl 8-methyl-10-oxo-9-[2-oxo-2-[[2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate;1,3-difluorobenzene.

Molecular Properties

Compound Nametert-butyl 8-methyl-10-oxo-9-[2-oxo-2-[[2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate;1,3-difluorobenzene
PubChem CID143627180
Molecular FormulaC37H43F2N5O5
Molecular Weight675.78 g/mol
Exact Mass675.32
IUPAC Nametert-butyl 8-methyl-10-oxo-9-[2-oxo-2-[[2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate;1,3-difluorobenzene
SMILESCC1CN(C(=O)OC(C)(C)C)C2(CCCC2)C(=O)N1CC(=O)Nc1ccc2c(c1)CC(C(=O)Nc1ccccn1)C2.Fc1cccc(F)c1
InChIInChI=1S/C31H39N5O5.C6H4F2/c1-20-18-36(29(40)41-30(2,3)4)31(12-6-7-13-31)28(39)35(20)19-26(37)33-24-11-10-21-15-23(16-22(21)17-24)27(38)34-25-9-5-8-14-32-25;7-5-2-1-3-6(8)4-5/h5,8-11,14,17,20,23H,6-7,12-13,15-16,18-19H2,1-4H3,(H,33,37)(H,32,34,38);1-4H
InChIKeyDINYYUPSVNAHSO-UHFFFAOYSA-N
XLogP6.12
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.78
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 8-methyl-10-oxo-9-[2-oxo-2-[[2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate;1,3-difluorobenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methyl-10-oxo-9-[2-oxo-2-[[2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate;1,3-difluorobenzene?
The IUPAC name of tert-butyl 8-methyl-10-oxo-9-[2-oxo-2-[[2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate;1,3-difluorobenzene (CID 143627180) is tert-butyl 8-methyl-10-oxo-9-[2-oxo-2-[[2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate;1,3-difluorobenzene.
What is the SMILES notation for tert-butyl 8-methyl-10-oxo-9-[2-oxo-2-[[2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate;1,3-difluorobenzene?
The canonical SMILES for tert-butyl 8-methyl-10-oxo-9-[2-oxo-2-[[2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate;1,3-difluorobenzene is CC1CN(C(=O)OC(C)(C)C)C2(CCCC2)C(=O)N1CC(=O)Nc1ccc2c(c1)CC(C(=O)Nc1ccccn1)C2.Fc1cccc(F)c1.
What is the InChIKey of tert-butyl 8-methyl-10-oxo-9-[2-oxo-2-[[2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate;1,3-difluorobenzene?
The InChIKey is DINYYUPSVNAHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O5.C6H4F2/c1-20-18-36(29(40)41-30(2,3)4)31(12-6-7-13-31)28(39)35(20)19-26(37)33-24-11-10-21-15-23(16-22(21)17-24)27(38)34-25-9-5-8-14-32-25;7-5-2-1-3-6(8)4-5/h5,8-11,14,17,20,23H,6-7,12-13,15-16,18-19H2,1-4H3,(H,33,37)(H,32,34,38);1-4H.
What are the key properties of tert-butyl 8-methyl-10-oxo-9-[2-oxo-2-[[2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate;1,3-difluorobenzene?
tert-butyl 8-methyl-10-oxo-9-[2-oxo-2-[[2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate;1,3-difluorobenzene has a molecular weight of 675.78 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-methyl-10-oxo-9-[2-oxo-2-[[2-(pyridin-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]amino]ethyl]-6,9-diazaspiro[4.5]decane-6-carboxylate;1,3-difluorobenzene is sourced from PubChem (CID 143627180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).