[3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-(2-pyrrolidin-1-ylethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid

C24H29N7O3S — CID 67279665

IUPAC[3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-(2-pyrrolidin-1-ylethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(NC(=O)O)nc42)SCC(CCN2CCCC2)=C3)c1C
InChIInChI=1S/C24H29N7O3S/c1-14-11-25-18(15(2)20(14)34-3)12-31-21-19-17(29-31)10-16(6-9-30-7-4-5-8-30)13-35-22(19)27-23(26-21)28-24(32)33/h10-11H,4-9,12-13H2,1-3H3,(H,32,33)(H,26,27,28)
InChIKeyHQSSANOOGITWON-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.96
Rot. Bonds7

About [3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-(2-pyrrolidin-1-ylethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid

[3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-(2-pyrrolidin-1-ylethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid (PubChem CID 67279665) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is [3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-(2-pyrrolidin-1-ylethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid.

Molecular Properties

Compound Name[3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-(2-pyrrolidin-1-ylethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid
PubChem CID67279665
Molecular FormulaC24H29N7O3S
Molecular Weight495.61 g/mol
Exact Mass495.21
IUPAC Name[3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-(2-pyrrolidin-1-ylethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(NC(=O)O)nc42)SCC(CCN2CCCC2)=C3)c1C
InChIInChI=1S/C24H29N7O3S/c1-14-11-25-18(15(2)20(14)34-3)12-31-21-19-17(29-31)10-16(6-9-30-7-4-5-8-30)13-35-22(19)27-23(26-21)28-24(32)33/h10-11H,4-9,12-13H2,1-3H3,(H,32,33)(H,26,27,28)
InChIKeyHQSSANOOGITWON-UHFFFAOYSA-N
XLogP3.96
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-(2-pyrrolidin-1-ylethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-(2-pyrrolidin-1-ylethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid?
The IUPAC name of [3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-(2-pyrrolidin-1-ylethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid (CID 67279665) is [3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-(2-pyrrolidin-1-ylethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid.
What is the SMILES notation for [3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-(2-pyrrolidin-1-ylethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid?
The canonical SMILES for [3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-(2-pyrrolidin-1-ylethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid is COc1c(C)cnc(Cn2nc3c4c(nc(NC(=O)O)nc42)SCC(CCN2CCCC2)=C3)c1C.
What is the InChIKey of [3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-(2-pyrrolidin-1-ylethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid?
The InChIKey is HQSSANOOGITWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S/c1-14-11-25-18(15(2)20(14)34-3)12-31-21-19-17(29-31)10-16(6-9-30-7-4-5-8-30)13-35-22(19)27-23(26-21)28-24(32)33/h10-11H,4-9,12-13H2,1-3H3,(H,32,33)(H,26,27,28).
What are the key properties of [3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-(2-pyrrolidin-1-ylethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid?
[3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-(2-pyrrolidin-1-ylethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid has a molecular weight of 495.61 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-(2-pyrrolidin-1-ylethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid is sourced from PubChem (CID 67279665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).