(6aR,9R)-N-[(2R)-butan-2-yl]-7-[(2-methoxyphenyl)methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C27H31N3O2 — CID 166091745

IUPAC(6aR,9R)-N-[(2R)-butan-2-yl]-7-[(2-methoxyphenyl)methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCC[C@@H](C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(Cc2ccccc2OC)C1
InChIInChI=1S/C27H31N3O2/c1-4-17(2)29-27(31)20-12-22-21-9-7-10-23-26(21)19(14-28-23)13-24(22)30(16-20)15-18-8-5-6-11-25(18)32-3/h5-12,14,17,20,24,28H,4,13,15-16H2,1-3H3,(H,29,31)/t17-,20-,24-/m1/s1
InChIKeyYNRPKZICOAUNNT-WSCWJOSJSA-N
MW429.56 g/mol
LogP4.53
Rot. Bonds6

About (6aR,9R)-N-[(2R)-butan-2-yl]-7-[(2-methoxyphenyl)methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-N-[(2R)-butan-2-yl]-7-[(2-methoxyphenyl)methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 166091745) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is (6aR,9R)-N-[(2R)-butan-2-yl]-7-[(2-methoxyphenyl)methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-N-[(2R)-butan-2-yl]-7-[(2-methoxyphenyl)methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID166091745
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name(6aR,9R)-N-[(2R)-butan-2-yl]-7-[(2-methoxyphenyl)methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCC[C@@H](C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(Cc2ccccc2OC)C1
InChIInChI=1S/C27H31N3O2/c1-4-17(2)29-27(31)20-12-22-21-9-7-10-23-26(21)19(14-28-23)13-24(22)30(16-20)15-18-8-5-6-11-25(18)32-3/h5-12,14,17,20,24,28H,4,13,15-16H2,1-3H3,(H,29,31)/t17-,20-,24-/m1/s1
InChIKeyYNRPKZICOAUNNT-WSCWJOSJSA-N
XLogP4.53
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6aR,9R)-N-[(2R)-butan-2-yl]-7-[(2-methoxyphenyl)methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide with MolForge

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Related Compounds

(6aR,9R)-N-[(2R)-butan-2-yl]-7-[2-(2-methoxyphenyl)ethyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166091819
(6aR,9R)-N-butan-2-yl-7-butyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166091828
ethane;7-[2-(2-methoxyphenyl)ethyl]-N-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 172578080
(6aS,9S)-N-[(2R)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 933785
(6aR,9R)-N-pentan-3-yl-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166091996
(6aS,9R)-N-[(2R)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 1268326
(6aR,9R)-N-(1-hydroxybutan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hydrochloride
CID 140541907
(6aR,9R)-7-benzyl-N,N-dimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 172577893
bis((6aR,9R)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);(2R,3R)-2,3-dihydroxybutanedioic acid
CID 76957949
methyl (6aR)-7-(cyclopropylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 57180445
cyclopropane;7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 171536907
methyl (6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 13243563

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N-[(2R)-butan-2-yl]-7-[(2-methoxyphenyl)methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-N-[(2R)-butan-2-yl]-7-[(2-methoxyphenyl)methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 166091745) is (6aR,9R)-N-[(2R)-butan-2-yl]-7-[(2-methoxyphenyl)methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-N-[(2R)-butan-2-yl]-7-[(2-methoxyphenyl)methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-N-[(2R)-butan-2-yl]-7-[(2-methoxyphenyl)methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is CC[C@@H](C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(Cc2ccccc2OC)C1.
What is the InChIKey of (6aR,9R)-N-[(2R)-butan-2-yl]-7-[(2-methoxyphenyl)methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is YNRPKZICOAUNNT-WSCWJOSJSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-4-17(2)29-27(31)20-12-22-21-9-7-10-23-26(21)19(14-28-23)13-24(22)30(16-20)15-18-8-5-6-11-25(18)32-3/h5-12,14,17,20,24,28H,4,13,15-16H2,1-3H3,(H,29,31)/t17-,20-,24-/m1/s1.
What are the key properties of (6aR,9R)-N-[(2R)-butan-2-yl]-7-[(2-methoxyphenyl)methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-N-[(2R)-butan-2-yl]-7-[(2-methoxyphenyl)methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 429.56 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N-[(2R)-butan-2-yl]-7-[(2-methoxyphenyl)methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 166091745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).