(6aR,9R)-N-[(1S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-3aH-indolo[4,3-fg]quinoline-9-carboxamide

C33H35N5O5 — CID 163779151

IUPAC(6aR,9R)-N-[(1S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-3aH-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCN1C[C@H](C(=O)N[C@]2(C)OC3(O)[C@@H]4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)C=C2C3=CC=CC4N=CC(=C34)C[C@H]21
InChIInChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,24-27,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,24?,25-,26?,27+,32-,33?/m1/s1
InChIKeyMNCHLMCVWHCQSW-AVFASNHLSA-N
MW581.67 g/mol
LogP1.45
Rot. Bonds4

About (6aR,9R)-N-[(1S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-3aH-indolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-N-[(1S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-3aH-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 163779151) has the molecular formula C33H35N5O5 and a molecular weight of 581.67 g/mol. Its IUPAC name is (6aR,9R)-N-[(1S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-3aH-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-N-[(1S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-3aH-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID163779151
Molecular FormulaC33H35N5O5
Molecular Weight581.67 g/mol
Exact Mass581.26
IUPAC Name(6aR,9R)-N-[(1S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-3aH-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCN1C[C@H](C(=O)N[C@]2(C)OC3(O)[C@@H]4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)C=C2C3=CC=CC4N=CC(=C34)C[C@H]21
InChIInChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,24-27,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,24?,25-,26?,27+,32-,33?/m1/s1
InChIKeyMNCHLMCVWHCQSW-AVFASNHLSA-N
XLogP1.45
TPSA114.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6aR,9R)-N-[(1S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-3aH-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-[(1S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-3aH-indolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-N-[(1S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-3aH-indolo[4,3-fg]quinoline-9-carboxamide (CID 163779151) is (6aR,9R)-N-[(1S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-3aH-indolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-N-[(1S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-3aH-indolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-N-[(1S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-3aH-indolo[4,3-fg]quinoline-9-carboxamide is CN1C[C@H](C(=O)N[C@]2(C)OC3(O)[C@@H]4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)C=C2C3=CC=CC4N=CC(=C34)C[C@H]21.
What is the InChIKey of (6aR,9R)-N-[(1S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-3aH-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is MNCHLMCVWHCQSW-AVFASNHLSA-N. The full InChI is InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,24-27,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,24?,25-,26?,27+,32-,33?/m1/s1.
What are the key properties of (6aR,9R)-N-[(1S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-3aH-indolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-N-[(1S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-3aH-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 581.67 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N-[(1S,4R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-3aH-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 163779151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).