(9S)-7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C29H37N5OS — CID 171070589

IUPAC(9S)-7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCOCC[C@@H]1N=C(c2ccc(C3CCC4(CCNC4)CC3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C29H37N5OS/c1-18-19(2)36-28-25(18)26(31-24(11-16-35-4)27-33-32-20(3)34(27)28)23-7-5-21(6-8-23)22-9-12-29(13-10-22)14-15-30-17-29/h5-8,22,24,30H,9-17H2,1-4H3/t22?,24-,29?/m0/s1
InChIKeyMGXMOXZUNXRFCR-NKBRAUKESA-N
MW503.72 g/mol
LogP5.82
Rot. Bonds5

About (9S)-7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

(9S)-7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 171070589) has the molecular formula C29H37N5OS and a molecular weight of 503.72 g/mol. Its IUPAC name is (9S)-7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name(9S)-7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID171070589
Molecular FormulaC29H37N5OS
Molecular Weight503.72 g/mol
Exact Mass503.27
IUPAC Name(9S)-7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCOCC[C@@H]1N=C(c2ccc(C3CCC4(CCNC4)CC3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C29H37N5OS/c1-18-19(2)36-28-25(18)26(31-24(11-16-35-4)27-33-32-20(3)34(27)28)23-7-5-21(6-8-23)22-9-12-29(13-10-22)14-15-30-17-29/h5-8,22,24,30H,9-17H2,1-4H3/t22?,24-,29?/m0/s1
InChIKeyMGXMOXZUNXRFCR-NKBRAUKESA-N
XLogP5.82
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.72
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of (9S)-7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 171070589) is (9S)-7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for (9S)-7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for (9S)-7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is COCC[C@@H]1N=C(c2ccc(C3CCC4(CCNC4)CC3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.
What is the InChIKey of (9S)-7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is MGXMOXZUNXRFCR-NKBRAUKESA-N. The full InChI is InChI=1S/C29H37N5OS/c1-18-19(2)36-28-25(18)26(31-24(11-16-35-4)27-33-32-20(3)34(27)28)23-7-5-21(6-8-23)22-9-12-29(13-10-22)14-15-30-17-29/h5-8,22,24,30H,9-17H2,1-4H3/t22?,24-,29?/m0/s1.
What are the key properties of (9S)-7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
(9S)-7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 503.72 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 171070589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).