2-[4-[12-(1,4-diazepan-1-ylmethyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

C30H34N6O3S — CID 67363128

IUPAC2-[4-[12-(1,4-diazepan-1-ylmethyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(CN4CCCNCC4)n23)cc1
InChIInChI=1S/C30H34N6O3S/c1-21-5-11-24(12-6-21)40(38,39)35-17-13-25-29(35)32-19-26-28(22-7-9-23(10-8-22)30(2,3)37)33-27(36(25)26)20-34-16-4-14-31-15-18-34/h5-13,17,19,31,37H,4,14-16,18,20H2,1-3H3
InChIKeyUFXMRQXMDASXKI-UHFFFAOYSA-N
MW558.71 g/mol
LogP3.92
Rot. Bonds6

About 2-[4-[12-(1,4-diazepan-1-ylmethyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

2-[4-[12-(1,4-diazepan-1-ylmethyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (PubChem CID 67363128) has the molecular formula C30H34N6O3S and a molecular weight of 558.71 g/mol. Its IUPAC name is 2-[4-[12-(1,4-diazepan-1-ylmethyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[12-(1,4-diazepan-1-ylmethyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
PubChem CID67363128
Molecular FormulaC30H34N6O3S
Molecular Weight558.71 g/mol
Exact Mass558.24
IUPAC Name2-[4-[12-(1,4-diazepan-1-ylmethyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(CN4CCCNCC4)n23)cc1
InChIInChI=1S/C30H34N6O3S/c1-21-5-11-24(12-6-21)40(38,39)35-17-13-25-29(35)32-19-26-28(22-7-9-23(10-8-22)30(2,3)37)33-27(36(25)26)20-34-16-4-14-31-15-18-34/h5-13,17,19,31,37H,4,14-16,18,20H2,1-3H3
InChIKeyUFXMRQXMDASXKI-UHFFFAOYSA-N
XLogP3.92
TPSA104.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[12-(1,4-diazepan-1-ylmethyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-(1,4-diazepan-1-ylmethyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[12-(1,4-diazepan-1-ylmethyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (CID 67363128) is 2-[4-[12-(1,4-diazepan-1-ylmethyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[12-(1,4-diazepan-1-ylmethyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[12-(1,4-diazepan-1-ylmethyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(CN4CCCNCC4)n23)cc1.
What is the InChIKey of 2-[4-[12-(1,4-diazepan-1-ylmethyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The InChIKey is UFXMRQXMDASXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3S/c1-21-5-11-24(12-6-21)40(38,39)35-17-13-25-29(35)32-19-26-28(22-7-9-23(10-8-22)30(2,3)37)33-27(36(25)26)20-34-16-4-14-31-15-18-34/h5-13,17,19,31,37H,4,14-16,18,20H2,1-3H3.
What are the key properties of 2-[4-[12-(1,4-diazepan-1-ylmethyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
2-[4-[12-(1,4-diazepan-1-ylmethyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol has a molecular weight of 558.71 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[12-(1,4-diazepan-1-ylmethyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is sourced from PubChem (CID 67363128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).