(1R,12S)-3-[(dimethylamino)methyl]-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

C27H30N4O5 — CID 10814930

IUPAC(1R,12S)-3-[(dimethylamino)methyl]-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(CN(C)C)c35)[nH]c2c(OC)c1OC
InChIInChI=1S/C27H30N4O5/c1-13-16(12-30(2)3)21-23(28-13)18(32)9-20-27(21)10-15(27)11-31(20)26(33)17-7-14-8-19(34-4)24(35-5)25(36-6)22(14)29-17/h7-9,15,28-29H,10-12H2,1-6H3/t15-,27+/m1/s1
InChIKeyFXNMOIGDSCWVLF-RXAIFQJESA-N
MW490.56 g/mol
LogP3.39
Rot. Bonds6

About (1R,12S)-3-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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 10814930) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is (1R,12S)-3-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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 CID10814930
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name(1R,12S)-3-[(dimethylamino)methyl]-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(CN(C)C)c35)[nH]c2c(OC)c1OC
InChIInChI=1S/C27H30N4O5/c1-13-16(12-30(2)3)21-23(28-13)18(32)9-20-27(21)10-15(27)11-31(20)26(33)17-7-14-8-19(34-4)24(35-5)25(36-6)22(14)29-17/h7-9,15,28-29H,10-12H2,1-6H3/t15-,27+/m1/s1
InChIKeyFXNMOIGDSCWVLF-RXAIFQJESA-N
XLogP3.39
TPSA99.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,12S)-3-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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 10814930) is (1R,12S)-3-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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(CN(C)C)c35)[nH]c2c(OC)c1OC.
What is the InChIKey of (1R,12S)-3-[(dimethylamino)methyl]-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 FXNMOIGDSCWVLF-RXAIFQJESA-N. The full InChI is InChI=1S/C27H30N4O5/c1-13-16(12-30(2)3)21-23(28-13)18(32)9-20-27(21)10-15(27)11-31(20)26(33)17-7-14-8-19(34-4)24(35-5)25(36-6)22(14)29-17/h7-9,15,28-29H,10-12H2,1-6H3/t15-,27+/m1/s1.
What are the key properties of (1R,12S)-3-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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 490.56 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-3-[(dimethylamino)methyl]-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 10814930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).