(6aR,9R)-N-[2-[(dimethylamino)methyl]phenyl]-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide

C29H33N5O2 — CID 56667008

IUPAC(6aR,9R)-N-[2-[(dimethylamino)methyl]phenyl]-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide
SMILESCN(C)Cc1ccccc1NC(=O)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C29H33N5O2/c1-32(2)17-19-8-3-4-10-24(19)31-29(36)34-18-21(28(35)33-12-5-6-13-33)14-23-22-9-7-11-25-27(22)20(16-30-25)15-26(23)34/h3-4,7-11,14,16,21,26,30H,5-6,12-13,15,17-18H2,1-2H3,(H,31,36)/t21-,26-/m1/s1
InChIKeyQYBPUPFDTHAXQO-QFQXNSOFSA-N
MW483.62 g/mol
LogP4.32
Rot. Bonds4

About (6aR,9R)-N-[2-[(dimethylamino)methyl]phenyl]-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide

(6aR,9R)-N-[2-[(dimethylamino)methyl]phenyl]-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide (PubChem CID 56667008) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is (6aR,9R)-N-[2-[(dimethylamino)methyl]phenyl]-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-N-[2-[(dimethylamino)methyl]phenyl]-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide
PubChem CID56667008
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name(6aR,9R)-N-[2-[(dimethylamino)methyl]phenyl]-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide
SMILESCN(C)Cc1ccccc1NC(=O)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C29H33N5O2/c1-32(2)17-19-8-3-4-10-24(19)31-29(36)34-18-21(28(35)33-12-5-6-13-33)14-23-22-9-7-11-25-27(22)20(16-30-25)15-26(23)34/h3-4,7-11,14,16,21,26,30H,5-6,12-13,15,17-18H2,1-2H3,(H,31,36)/t21-,26-/m1/s1
InChIKeyQYBPUPFDTHAXQO-QFQXNSOFSA-N
XLogP4.32
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6aR,9R)-N-[2-[(dimethylamino)methyl]phenyl]-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N-[2-[(dimethylamino)methyl]phenyl]-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide?
The IUPAC name of (6aR,9R)-N-[2-[(dimethylamino)methyl]phenyl]-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide (CID 56667008) is (6aR,9R)-N-[2-[(dimethylamino)methyl]phenyl]-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide.
What is the SMILES notation for (6aR,9R)-N-[2-[(dimethylamino)methyl]phenyl]-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide?
The canonical SMILES for (6aR,9R)-N-[2-[(dimethylamino)methyl]phenyl]-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide is CN(C)Cc1ccccc1NC(=O)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of (6aR,9R)-N-[2-[(dimethylamino)methyl]phenyl]-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide?
The InChIKey is QYBPUPFDTHAXQO-QFQXNSOFSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-32(2)17-19-8-3-4-10-24(19)31-29(36)34-18-21(28(35)33-12-5-6-13-33)14-23-22-9-7-11-25-27(22)20(16-30-25)15-26(23)34/h3-4,7-11,14,16,21,26,30H,5-6,12-13,15,17-18H2,1-2H3,(H,31,36)/t21-,26-/m1/s1.
What are the key properties of (6aR,9R)-N-[2-[(dimethylamino)methyl]phenyl]-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide?
(6aR,9R)-N-[2-[(dimethylamino)methyl]phenyl]-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide has a molecular weight of 483.62 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N-[2-[(dimethylamino)methyl]phenyl]-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide is sourced from PubChem (CID 56667008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).