(6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5-oxo-4-propan-2-yl-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

C35H41N5O4 — CID 10746061

IUPAC(6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5-oxo-4-propan-2-yl-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
SMILESCC(C)[C@@]1(NC(=O)[C@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C[C@H](Cc3ccccc3)N2C1=O
InChIInChI=1S/C35H41N5O4/c1-21(2)34(33(42)40-25(15-22-9-5-4-6-10-22)20-39-14-8-13-30(39)35(40,43)44-34)37-32(41)24-16-27-26-11-7-12-28-31(26)23(18-36-28)17-29(27)38(3)19-24/h4-7,9-12,16,18,21,24-25,29-30,36,43H,8,13-15,17,19-20H2,1-3H3,(H,37,41)/t24-,25-,29+,30-,34+,35-/m0/s1
InChIKeyNSRDTDVUPANXQO-LIPQQANISA-N
MW595.74 g/mol
LogP3.10
Rot. Bonds5

About (6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5-oxo-4-propan-2-yl-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

(6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5-oxo-4-propan-2-yl-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 (PubChem CID 10746061) has the molecular formula C35H41N5O4 and a molecular weight of 595.74 g/mol. Its IUPAC name is (6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5-oxo-4-propan-2-yl-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.

Molecular Properties

Compound Name(6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5-oxo-4-propan-2-yl-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
PubChem CID10746061
Molecular FormulaC35H41N5O4
Molecular Weight595.74 g/mol
Exact Mass595.32
IUPAC Name(6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5-oxo-4-propan-2-yl-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
SMILESCC(C)[C@@]1(NC(=O)[C@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C[C@H](Cc3ccccc3)N2C1=O
InChIInChI=1S/C35H41N5O4/c1-21(2)34(33(42)40-25(15-22-9-5-4-6-10-22)20-39-14-8-13-30(39)35(40,43)44-34)37-32(41)24-16-27-26-11-7-12-28-31(26)23(18-36-28)17-29(27)38(3)19-24/h4-7,9-12,16,18,21,24-25,29-30,36,43H,8,13-15,17,19-20H2,1-3H3,(H,37,41)/t24-,25-,29+,30-,34+,35-/m0/s1
InChIKeyNSRDTDVUPANXQO-LIPQQANISA-N
XLogP3.10
TPSA101.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5-oxo-4-propan-2-yl-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 with MolForge

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Related Compounds

(6aR,9R)-N-[(1R,2S,4S,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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 7566666
(6aS,9S)-N-[(1R,2S,4S,7S)-7-[(2S)-butan-2-yl]-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 21174032
(6aR,9S)-N-[(1R,2S,4S,7S)-2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-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 6604679
N-[(2S,4R)-2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-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 171036063
(6aR,9R)-N-[(1S,2S,4S,7S)-2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-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 11908460
N-[2-hydroxy-7-(2-methylsulfanylethyl)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 163020684
(6aR,9R)-N-[(1S,2S,4R,7S)-7-[(2S)-butan-2-yl]-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;phosphoric acid
CID 86278302
(6aS,9S)-N-[(1R,2R,4S,7R)-2-hydroxy-7-(2-methylbutyl)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 133126569
(6aR,9R)-N-[(1S,2S,4R,7R)-2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-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;(Z)-but-2-enedioic acid
CID 6441704
(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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-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;(6aR,9R)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(1S,2S,4S,7S)-4-[2-[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-oxoethyl]-7-benzyl-2-hydroxy-4-methyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione
CID 159774730
(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,9S)-N-[(1S,2S,4R,7S)-4-butan-2-yl-2-hydroxy-7-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 132520148

Frequently Asked Questions

What is the IUPAC name of (6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5-oxo-4-propan-2-yl-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?
The IUPAC name of (6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5-oxo-4-propan-2-yl-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 10746061) is (6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5-oxo-4-propan-2-yl-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.
What is the SMILES notation for (6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5-oxo-4-propan-2-yl-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?
The canonical SMILES for (6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5-oxo-4-propan-2-yl-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 is CC(C)[C@@]1(NC(=O)[C@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C[C@H](Cc3ccccc3)N2C1=O.
What is the InChIKey of (6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5-oxo-4-propan-2-yl-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?
The InChIKey is NSRDTDVUPANXQO-LIPQQANISA-N. The full InChI is InChI=1S/C35H41N5O4/c1-21(2)34(33(42)40-25(15-22-9-5-4-6-10-22)20-39-14-8-13-30(39)35(40,43)44-34)37-32(41)24-16-27-26-11-7-12-28-31(26)23(18-36-28)17-29(27)38(3)19-24/h4-7,9-12,16,18,21,24-25,29-30,36,43H,8,13-15,17,19-20H2,1-3H3,(H,37,41)/t24-,25-,29+,30-,34+,35-/m0/s1.
What are the key properties of (6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5-oxo-4-propan-2-yl-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?
(6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5-oxo-4-propan-2-yl-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 has a molecular weight of 595.74 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5-oxo-4-propan-2-yl-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 is sourced from PubChem (CID 10746061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).