(1R,12S)-3-(hydroxymethyl)-4-methyl-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

C25H25N3O6 — CID 10576055

IUPAC(1R,12S)-3-(hydroxymethyl)-4-methyl-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(CO)c35)[nH]c2c(OC)c1OC
InChIInChI=1S/C25H25N3O6/c1-11-14(10-29)19-21(26-11)16(30)7-18-25(19)8-13(25)9-28(18)24(31)15-5-12-6-17(32-2)22(33-3)23(34-4)20(12)27-15/h5-7,13,26-27,29H,8-10H2,1-4H3/t13-,25+/m1/s1
InChIKeyAPJXTNOGBIVNPL-SHZVTRLKSA-N
MW463.49 g/mol
LogP2.82
Rot. Bonds5

About (1R,12S)-3-(hydroxymethyl)-4-methyl-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-(hydroxymethyl)-4-methyl-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 10576055) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is (1R,12S)-3-(hydroxymethyl)-4-methyl-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-(hydroxymethyl)-4-methyl-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 CID10576055
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name(1R,12S)-3-(hydroxymethyl)-4-methyl-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(CO)c35)[nH]c2c(OC)c1OC
InChIInChI=1S/C25H25N3O6/c1-11-14(10-29)19-21(26-11)16(30)7-18-25(19)8-13(25)9-28(18)24(31)15-5-12-6-17(32-2)22(33-3)23(34-4)20(12)27-15/h5-7,13,26-27,29H,8-10H2,1-4H3/t13-,25+/m1/s1
InChIKeyAPJXTNOGBIVNPL-SHZVTRLKSA-N
XLogP2.82
TPSA116.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,12S)-3-(hydroxymethyl)-4-methyl-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-(hydroxymethyl)-4-methyl-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-(hydroxymethyl)-4-methyl-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 10576055) is (1R,12S)-3-(hydroxymethyl)-4-methyl-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-(hydroxymethyl)-4-methyl-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-(hydroxymethyl)-4-methyl-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(CO)c35)[nH]c2c(OC)c1OC.
What is the InChIKey of (1R,12S)-3-(hydroxymethyl)-4-methyl-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 APJXTNOGBIVNPL-SHZVTRLKSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-11-14(10-29)19-21(26-11)16(30)7-18-25(19)8-13(25)9-28(18)24(31)15-5-12-6-17(32-2)22(33-3)23(34-4)20(12)27-15/h5-7,13,26-27,29H,8-10H2,1-4H3/t13-,25+/m1/s1.
What are the key properties of (1R,12S)-3-(hydroxymethyl)-4-methyl-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-(hydroxymethyl)-4-methyl-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 463.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-3-(hydroxymethyl)-4-methyl-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 10576055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).