(6aR,9R)-5-bromo-N-[(3S)-6-[hydroxy(diphenyl)silyl]-6-methylheptan-3-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C36H42BrN3O2Si — CID 90251328

IUPAC(6aR,9R)-5-bromo-N-[(3S)-6-[hydroxy(diphenyl)silyl]-6-methylheptan-3-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCC[C@@H](CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1)NC(=O)[C@@H]1C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(C)C1
InChIInChI=1S/C36H42BrN3O2Si/c1-5-25(19-20-36(2,3)43(42,26-13-8-6-9-14-26)27-15-10-7-11-16-27)38-35(41)24-21-29-28-17-12-18-31-33(28)30(34(37)39-31)22-32(29)40(4)23-24/h6-18,21,24-25,32,39,42H,5,19-20,22-23H2,1-4H3,(H,38,41)/t24-,25+,32-/m1/s1
InChIKeyBGJVNQYOVXCYSR-OVWOLCBMSA-N
MW656.74 g/mol
LogP6.01
Rot. Bonds9

About (6aR,9R)-5-bromo-N-[(3S)-6-[hydroxy(diphenyl)silyl]-6-methylheptan-3-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-5-bromo-N-[(3S)-6-[hydroxy(diphenyl)silyl]-6-methylheptan-3-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 90251328) has the molecular formula C36H42BrN3O2Si and a molecular weight of 656.74 g/mol. Its IUPAC name is (6aR,9R)-5-bromo-N-[(3S)-6-[hydroxy(diphenyl)silyl]-6-methylheptan-3-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-5-bromo-N-[(3S)-6-[hydroxy(diphenyl)silyl]-6-methylheptan-3-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID90251328
Molecular FormulaC36H42BrN3O2Si
Molecular Weight656.74 g/mol
Exact Mass655.22
IUPAC Name(6aR,9R)-5-bromo-N-[(3S)-6-[hydroxy(diphenyl)silyl]-6-methylheptan-3-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCC[C@@H](CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1)NC(=O)[C@@H]1C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(C)C1
InChIInChI=1S/C36H42BrN3O2Si/c1-5-25(19-20-36(2,3)43(42,26-13-8-6-9-14-26)27-15-10-7-11-16-27)38-35(41)24-21-29-28-17-12-18-31-33(28)30(34(37)39-31)22-32(29)40(4)23-24/h6-18,21,24-25,32,39,42H,5,19-20,22-23H2,1-4H3,(H,38,41)/t24-,25+,32-/m1/s1
InChIKeyBGJVNQYOVXCYSR-OVWOLCBMSA-N
XLogP6.01
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-5-bromo-N-[(3S)-6-[hydroxy(diphenyl)silyl]-6-methylheptan-3-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-5-bromo-N-[(3S)-6-[hydroxy(diphenyl)silyl]-6-methylheptan-3-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 90251328) is (6aR,9R)-5-bromo-N-[(3S)-6-[hydroxy(diphenyl)silyl]-6-methylheptan-3-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-5-bromo-N-[(3S)-6-[hydroxy(diphenyl)silyl]-6-methylheptan-3-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-5-bromo-N-[(3S)-6-[hydroxy(diphenyl)silyl]-6-methylheptan-3-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is CC[C@@H](CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1)NC(=O)[C@@H]1C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(C)C1.
What is the InChIKey of (6aR,9R)-5-bromo-N-[(3S)-6-[hydroxy(diphenyl)silyl]-6-methylheptan-3-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is BGJVNQYOVXCYSR-OVWOLCBMSA-N. The full InChI is InChI=1S/C36H42BrN3O2Si/c1-5-25(19-20-36(2,3)43(42,26-13-8-6-9-14-26)27-15-10-7-11-16-27)38-35(41)24-21-29-28-17-12-18-31-33(28)30(34(37)39-31)22-32(29)40(4)23-24/h6-18,21,24-25,32,39,42H,5,19-20,22-23H2,1-4H3,(H,38,41)/t24-,25+,32-/m1/s1.
What are the key properties of (6aR,9R)-5-bromo-N-[(3S)-6-[hydroxy(diphenyl)silyl]-6-methylheptan-3-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-5-bromo-N-[(3S)-6-[hydroxy(diphenyl)silyl]-6-methylheptan-3-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 656.74 g/mol, XLogP of 6.01, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-5-bromo-N-[(3S)-6-[hydroxy(diphenyl)silyl]-6-methylheptan-3-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 90251328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).