(6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoyl-2,3-dihydroindol-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C40H50N6O4 — CID 16732736

IUPAC(6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoyl-2,3-dihydroindol-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)C(=O)N[C@@H](CCC1CCCCC1)C(=O)N1c2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C40H50N6O4/c1-23(2)36(44-38(48)27-18-29-28-13-9-14-30-35(28)26(21-42-30)20-33(29)45(3)22-27)39(49)43-31(17-16-24-10-5-4-6-11-24)40(50)46-32-15-8-7-12-25(32)19-34(46)37(41)47/h7-9,12-15,18,21,23-24,27,31,33-34,36,42H,4-6,10-11,16-17,19-20,22H2,1-3H3,(H2,41,47)(H,43,49)(H,44,48)/t27-,31+,33-,34+,36+/m1/s1
InChIKeyCWFYFSVSDFREOX-HNLGHXBASA-N
MW678.88 g/mol
LogP4.47
Rot. Bonds10

About (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoyl-2,3-dihydroindol-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoyl-2,3-dihydroindol-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 16732736) has the molecular formula C40H50N6O4 and a molecular weight of 678.88 g/mol. Its IUPAC name is (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoyl-2,3-dihydroindol-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoyl-2,3-dihydroindol-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID16732736
Molecular FormulaC40H50N6O4
Molecular Weight678.88 g/mol
Exact Mass678.39
IUPAC Name(6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoyl-2,3-dihydroindol-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)C(=O)N[C@@H](CCC1CCCCC1)C(=O)N1c2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C40H50N6O4/c1-23(2)36(44-38(48)27-18-29-28-13-9-14-30-35(28)26(21-42-30)20-33(29)45(3)22-27)39(49)43-31(17-16-24-10-5-4-6-11-24)40(50)46-32-15-8-7-12-25(32)19-34(46)37(41)47/h7-9,12-15,18,21,23-24,27,31,33-34,36,42H,4-6,10-11,16-17,19-20,22H2,1-3H3,(H2,41,47)(H,43,49)(H,44,48)/t27-,31+,33-,34+,36+/m1/s1
InChIKeyCWFYFSVSDFREOX-HNLGHXBASA-N
XLogP4.47
TPSA140.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.88
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoyl-2,3-dihydroindol-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoyl-2,3-dihydroindol-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoyl-2,3-dihydroindol-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 16732736) is (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoyl-2,3-dihydroindol-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoyl-2,3-dihydroindol-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoyl-2,3-dihydroindol-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)C(=O)N[C@@H](CCC1CCCCC1)C(=O)N1c2ccccc2C[C@H]1C(N)=O.
What is the InChIKey of (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoyl-2,3-dihydroindol-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is CWFYFSVSDFREOX-HNLGHXBASA-N. The full InChI is InChI=1S/C40H50N6O4/c1-23(2)36(44-38(48)27-18-29-28-13-9-14-30-35(28)26(21-42-30)20-33(29)45(3)22-27)39(49)43-31(17-16-24-10-5-4-6-11-24)40(50)46-32-15-8-7-12-25(32)19-34(46)37(41)47/h7-9,12-15,18,21,23-24,27,31,33-34,36,42H,4-6,10-11,16-17,19-20,22H2,1-3H3,(H2,41,47)(H,43,49)(H,44,48)/t27-,31+,33-,34+,36+/m1/s1.
What are the key properties of (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoyl-2,3-dihydroindol-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoyl-2,3-dihydroindol-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 678.88 g/mol, XLogP of 4.47, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoyl-2,3-dihydroindol-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 16732736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).