(1R,12S)-3,4-dimethyl-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

C25H25N3O5 — CID 10623300

IUPAC(1R,12S)-3,4-dimethyl-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCOc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C)c35)[nH]c2c(OC)c1OC
InChIInChI=1S/C25H25N3O5/c1-11-12(2)26-21-16(29)8-18-25(19(11)21)9-14(25)10-28(18)24(30)15-6-13-7-17(31-3)22(32-4)23(33-5)20(13)27-15/h6-8,14,26-27H,9-10H2,1-5H3/t14-,25+/m1/s1
InChIKeyLNGIPIMCPBTODD-PWECECGKSA-N
MW447.49 g/mol
LogP3.63
Rot. Bonds4

About (1R,12S)-3,4-dimethyl-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

(1R,12S)-3,4-dimethyl-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (PubChem CID 10623300) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is (1R,12S)-3,4-dimethyl-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one.

Molecular Properties

Compound Name(1R,12S)-3,4-dimethyl-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
PubChem CID10623300
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name(1R,12S)-3,4-dimethyl-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCOc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C)c35)[nH]c2c(OC)c1OC
InChIInChI=1S/C25H25N3O5/c1-11-12(2)26-21-16(29)8-18-25(19(11)21)9-14(25)10-28(18)24(30)15-6-13-7-17(31-3)22(32-4)23(33-5)20(13)27-15/h6-8,14,26-27H,9-10H2,1-5H3/t14-,25+/m1/s1
InChIKeyLNGIPIMCPBTODD-PWECECGKSA-N
XLogP3.63
TPSA96.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,12S)-3,4-dimethyl-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12S)-3,4-dimethyl-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The IUPAC name of (1R,12S)-3,4-dimethyl-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (CID 10623300) is (1R,12S)-3,4-dimethyl-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one.
What is the SMILES notation for (1R,12S)-3,4-dimethyl-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The canonical SMILES for (1R,12S)-3,4-dimethyl-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C)c35)[nH]c2c(OC)c1OC.
What is the InChIKey of (1R,12S)-3,4-dimethyl-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The InChIKey is LNGIPIMCPBTODD-PWECECGKSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-11-12(2)26-21-16(29)8-18-25(19(11)21)9-14(25)10-28(18)24(30)15-6-13-7-17(31-3)22(32-4)23(33-5)20(13)27-15/h6-8,14,26-27H,9-10H2,1-5H3/t14-,25+/m1/s1.
What are the key properties of (1R,12S)-3,4-dimethyl-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
(1R,12S)-3,4-dimethyl-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one has a molecular weight of 447.49 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-3,4-dimethyl-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is sourced from PubChem (CID 10623300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).