2-[[3-(3-methoxyspiro[5.5]undecan-9-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate

C26H44N4O4 — CID 131985916

IUPAC2-[[3-(3-methoxyspiro[5.5]undecan-9-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate
SMILESCNC(=O)OCCN(C)Cc1cn(C2CCCCO2)nc1C1CCC2(CCC(OC)CC2)CC1
InChIInChI=1S/C26H44N4O4/c1-27-25(31)34-17-15-29(2)18-21-19-30(23-6-4-5-16-33-23)28-24(21)20-7-11-26(12-8-20)13-9-22(32-3)10-14-26/h19-20,22-23H,4-18H2,1-3H3,(H,27,31)
InChIKeyCWZMJYIISSBNOV-UHFFFAOYSA-N
MW476.66 g/mol
LogP4.60
Rot. Bonds8

About 2-[[3-(3-methoxyspiro[5.5]undecan-9-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate

2-[[3-(3-methoxyspiro[5.5]undecan-9-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate (PubChem CID 131985916) has the molecular formula C26H44N4O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is 2-[[3-(3-methoxyspiro[5.5]undecan-9-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-[[3-(3-methoxyspiro[5.5]undecan-9-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate
PubChem CID131985916
Molecular FormulaC26H44N4O4
Molecular Weight476.66 g/mol
Exact Mass476.34
IUPAC Name2-[[3-(3-methoxyspiro[5.5]undecan-9-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate
SMILESCNC(=O)OCCN(C)Cc1cn(C2CCCCO2)nc1C1CCC2(CCC(OC)CC2)CC1
InChIInChI=1S/C26H44N4O4/c1-27-25(31)34-17-15-29(2)18-21-19-30(23-6-4-5-16-33-23)28-24(21)20-7-11-26(12-8-20)13-9-22(32-3)10-14-26/h19-20,22-23H,4-18H2,1-3H3,(H,27,31)
InChIKeyCWZMJYIISSBNOV-UHFFFAOYSA-N
XLogP4.60
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.66
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methoxyspiro[5.5]undecan-9-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate?
The IUPAC name of 2-[[3-(3-methoxyspiro[5.5]undecan-9-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate (CID 131985916) is 2-[[3-(3-methoxyspiro[5.5]undecan-9-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate.
What is the SMILES notation for 2-[[3-(3-methoxyspiro[5.5]undecan-9-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate?
The canonical SMILES for 2-[[3-(3-methoxyspiro[5.5]undecan-9-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate is CNC(=O)OCCN(C)Cc1cn(C2CCCCO2)nc1C1CCC2(CCC(OC)CC2)CC1.
What is the InChIKey of 2-[[3-(3-methoxyspiro[5.5]undecan-9-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate?
The InChIKey is CWZMJYIISSBNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N4O4/c1-27-25(31)34-17-15-29(2)18-21-19-30(23-6-4-5-16-33-23)28-24(21)20-7-11-26(12-8-20)13-9-22(32-3)10-14-26/h19-20,22-23H,4-18H2,1-3H3,(H,27,31).
What are the key properties of 2-[[3-(3-methoxyspiro[5.5]undecan-9-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate?
2-[[3-(3-methoxyspiro[5.5]undecan-9-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate has a molecular weight of 476.66 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methoxyspiro[5.5]undecan-9-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate is sourced from PubChem (CID 131985916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).