(6aR,9S)-N-[(1R,2R,4S,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide

C32H42N5O5+ — CID 7067466

IUPAC(6aR,9S)-N-[(1R,2R,4S,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
SMILESCC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4[NH+](C)C3)(C(C)C)C(=O)N12
InChIInChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/p+1/t20-,24+,25-,26+,31-,32+/m0/s1
InChIKeyYDOTUXAWKBPQJW-LIBBDFNDSA-O
MW576.72 g/mol
LogP1.01
Rot. Bonds5

About (6aR,9S)-N-[(1R,2R,4S,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide

(6aR,9S)-N-[(1R,2R,4S,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide (PubChem CID 7067466) has the molecular formula C32H42N5O5+ and a molecular weight of 576.72 g/mol. Its IUPAC name is (6aR,9S)-N-[(1R,2R,4S,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide.

Molecular Properties

Compound Name(6aR,9S)-N-[(1R,2R,4S,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
PubChem CID7067466
Molecular FormulaC32H42N5O5+
Molecular Weight576.72 g/mol
Exact Mass576.32
IUPAC Name(6aR,9S)-N-[(1R,2R,4S,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
SMILESCC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4[NH+](C)C3)(C(C)C)C(=O)N12
InChIInChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/p+1/t20-,24+,25-,26+,31-,32+/m0/s1
InChIKeyYDOTUXAWKBPQJW-LIBBDFNDSA-O
XLogP1.01
TPSA119.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (6aR,9S)-N-[(1R,2R,4S,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9S)-N-[(1R,2R,4S,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide?
The IUPAC name of (6aR,9S)-N-[(1R,2R,4S,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide (CID 7067466) is (6aR,9S)-N-[(1R,2R,4S,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide.
What is the SMILES notation for (6aR,9S)-N-[(1R,2R,4S,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide?
The canonical SMILES for (6aR,9S)-N-[(1R,2R,4S,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide is CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4[NH+](C)C3)(C(C)C)C(=O)N12.
What is the InChIKey of (6aR,9S)-N-[(1R,2R,4S,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide?
The InChIKey is YDOTUXAWKBPQJW-LIBBDFNDSA-O. The full InChI is InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/p+1/t20-,24+,25-,26+,31-,32+/m0/s1.
What are the key properties of (6aR,9S)-N-[(1R,2R,4S,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide?
(6aR,9S)-N-[(1R,2R,4S,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide has a molecular weight of 576.72 g/mol, XLogP of 1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S)-N-[(1R,2R,4S,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide is sourced from PubChem (CID 7067466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).