(10S)-10-benzyl-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),4,6,16,19(23),20-hexaen-11-one

C28H34N6O2 — CID 71030345

IUPAC(10S)-10-benzyl-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),4,6,16,19(23),20-hexaen-11-one
SMILESCOC1=C2CC(C=C1)Nc1ncnc3[nH]cc(c13)CCCN(C)C(=O)[C@H](Cc1ccccc1)N(C)C2
InChIInChI=1S/C28H34N6O2/c1-33-13-7-10-20-16-29-26-25(20)27(31-18-30-26)32-22-11-12-24(36-3)21(15-22)17-34(2)23(28(33)35)14-19-8-5-4-6-9-19/h4-6,8-9,11-12,16,18,22-23H,7,10,13-15,17H2,1-3H3,(H2,29,30,31,32)/t22?,23-/m0/s1
InChIKeyXANZWTZBMUKQAU-WCSIJFPASA-N
MW486.62 g/mol
LogP3.55
Rot. Bonds3

About (10S)-10-benzyl-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),4,6,16,19(23),20-hexaen-11-one

(10S)-10-benzyl-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),4,6,16,19(23),20-hexaen-11-one (PubChem CID 71030345) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is (10S)-10-benzyl-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),4,6,16,19(23),20-hexaen-11-one.

Molecular Properties

Compound Name(10S)-10-benzyl-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),4,6,16,19(23),20-hexaen-11-one
PubChem CID71030345
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name(10S)-10-benzyl-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),4,6,16,19(23),20-hexaen-11-one
SMILESCOC1=C2CC(C=C1)Nc1ncnc3[nH]cc(c13)CCCN(C)C(=O)[C@H](Cc1ccccc1)N(C)C2
InChIInChI=1S/C28H34N6O2/c1-33-13-7-10-20-16-29-26-25(20)27(31-18-30-26)32-22-11-12-24(36-3)21(15-22)17-34(2)23(28(33)35)14-19-8-5-4-6-9-19/h4-6,8-9,11-12,16,18,22-23H,7,10,13-15,17H2,1-3H3,(H2,29,30,31,32)/t22?,23-/m0/s1
InChIKeyXANZWTZBMUKQAU-WCSIJFPASA-N
XLogP3.55
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (10S)-10-benzyl-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),4,6,16,19(23),20-hexaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-10-benzyl-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),4,6,16,19(23),20-hexaen-11-one?
The IUPAC name of (10S)-10-benzyl-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),4,6,16,19(23),20-hexaen-11-one (CID 71030345) is (10S)-10-benzyl-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),4,6,16,19(23),20-hexaen-11-one.
What is the SMILES notation for (10S)-10-benzyl-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),4,6,16,19(23),20-hexaen-11-one?
The canonical SMILES for (10S)-10-benzyl-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),4,6,16,19(23),20-hexaen-11-one is COC1=C2CC(C=C1)Nc1ncnc3[nH]cc(c13)CCCN(C)C(=O)[C@H](Cc1ccccc1)N(C)C2.
What is the InChIKey of (10S)-10-benzyl-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),4,6,16,19(23),20-hexaen-11-one?
The InChIKey is XANZWTZBMUKQAU-WCSIJFPASA-N. The full InChI is InChI=1S/C28H34N6O2/c1-33-13-7-10-20-16-29-26-25(20)27(31-18-30-26)32-22-11-12-24(36-3)21(15-22)17-34(2)23(28(33)35)14-19-8-5-4-6-9-19/h4-6,8-9,11-12,16,18,22-23H,7,10,13-15,17H2,1-3H3,(H2,29,30,31,32)/t22?,23-/m0/s1.
What are the key properties of (10S)-10-benzyl-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),4,6,16,19(23),20-hexaen-11-one?
(10S)-10-benzyl-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),4,6,16,19(23),20-hexaen-11-one has a molecular weight of 486.62 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-benzyl-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),4,6,16,19(23),20-hexaen-11-one is sourced from PubChem (CID 71030345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).