(9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6a-hydroxy-7-methyl-4,6,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

C33H37N5O6 — CID 66596680

IUPAC(9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6a-hydroxy-7-methyl-4,6,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)CC21O
InChIInChI=1S/C33H37N5O6/c1-31(30(41)38-25(14-19-8-4-3-5-9-19)29(40)37-13-7-12-26(37)33(38,43)44-31)35-28(39)20-15-23-22-10-6-11-24-27(22)21(17-34-24)16-32(23,42)36(2)18-20/h3-6,8-11,17,20,23,25-26,34,42-43H,7,12-16,18H2,1-2H3,(H,35,39)/t20-,23?,25+,26+,31-,32?,33+/m1/s1
InChIKeyHNWQPWUSDUDPNY-GZWXMMHWSA-N
MW599.69 g/mol
LogP1.40
Rot. Bonds4

About (9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6a-hydroxy-7-methyl-4,6,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

(9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6a-hydroxy-7-methyl-4,6,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 66596680) has the molecular formula C33H37N5O6 and a molecular weight of 599.69 g/mol. Its IUPAC name is (9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6a-hydroxy-7-methyl-4,6,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6a-hydroxy-7-methyl-4,6,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID66596680
Molecular FormulaC33H37N5O6
Molecular Weight599.69 g/mol
Exact Mass599.27
IUPAC Name(9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6a-hydroxy-7-methyl-4,6,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)CC21O
InChIInChI=1S/C33H37N5O6/c1-31(30(41)38-25(14-19-8-4-3-5-9-19)29(40)37-13-7-12-26(37)33(38,43)44-31)35-28(39)20-15-23-22-10-6-11-24-27(22)21(17-34-24)16-32(23,42)36(2)18-20/h3-6,8-11,17,20,23,25-26,34,42-43H,7,12-16,18H2,1-2H3,(H,35,39)/t20-,23?,25+,26+,31-,32?,33+/m1/s1
InChIKeyHNWQPWUSDUDPNY-GZWXMMHWSA-N
XLogP1.40
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6a-hydroxy-7-methyl-4,6,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide with MolForge

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Related Compounds

(6aS,9R,10aR)-N-[(1R,2S,4S,7R)-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,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 11870333
(6aR,9S,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-10a-hydroxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 165340359
(6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 11072143
(6aS,9R)-N-[(1S,2R,4R,7S)-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-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 124812508
(6aR,9R,10aR)-N-[(2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid
CID 24867458
[(1S,2R,4R,7S)-4-[[(6aS,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-benzyl-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] methanesulfonate
CID 131632513
(6aR,9R,10aR)-N-[(1S,2S,4R,7S,10R)-7-benzyl-2,10-dihydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 95710368
bis(N-(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-4H-indolo[4,3-fg]quinoline-9-carboxamide);2,3-dihydroxybutanedioic acid
CID 73073590
(6aR,9R)-N-[(1S,2S,4R,7S)-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-4H-indolo[4,3-fg]quinoline-9-carboxamide;4-(2-aminoethyl)benzene-1,2-diol
CID 66587146
3-[(2R,5S,8S,8aS)-2-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-5-benzyl-8a-hydroxy-2-methyl-3,6-dioxo-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-8-yl]propanoic acid
CID 71316200
(6aS,9R,10aR)-N-[(1S,2S,4R,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-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 12899071
(6aR,9R,10aR)-N-[(1S,2S,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-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 100925708

Frequently Asked Questions

What is the IUPAC name of (9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6a-hydroxy-7-methyl-4,6,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6a-hydroxy-7-methyl-4,6,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 66596680) is (9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6a-hydroxy-7-methyl-4,6,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6a-hydroxy-7-methyl-4,6,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6a-hydroxy-7-methyl-4,6,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)CC21O.
What is the InChIKey of (9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6a-hydroxy-7-methyl-4,6,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is HNWQPWUSDUDPNY-GZWXMMHWSA-N. The full InChI is InChI=1S/C33H37N5O6/c1-31(30(41)38-25(14-19-8-4-3-5-9-19)29(40)37-13-7-12-26(37)33(38,43)44-31)35-28(39)20-15-23-22-10-6-11-24-27(22)21(17-34-24)16-32(23,42)36(2)18-20/h3-6,8-11,17,20,23,25-26,34,42-43H,7,12-16,18H2,1-2H3,(H,35,39)/t20-,23?,25+,26+,31-,32?,33+/m1/s1.
What are the key properties of (9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6a-hydroxy-7-methyl-4,6,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
(9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6a-hydroxy-7-methyl-4,6,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 599.69 g/mol, XLogP of 1.40, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6a-hydroxy-7-methyl-4,6,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 66596680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).