(9R)-N,N-diethyl-7-(pyrimidin-4-ylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C24H27N5O — CID 172578041

IUPAC(9R)-N,N-diethyl-7-(pyrimidin-4-ylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(Cc2ccncn2)C1
InChIInChI=1S/C24H27N5O/c1-3-28(4-2)24(30)17-10-20-19-6-5-7-21-23(19)16(12-26-21)11-22(20)29(13-17)14-18-8-9-25-15-27-18/h5-10,12,15,17,22,26H,3-4,11,13-14H2,1-2H3/t17-,22?/m1/s1
InChIKeyRAKORNUYHPVVPY-PLEWWHCXSA-N
MW401.51 g/mol
LogP3.27
Rot. Bonds5

About (9R)-N,N-diethyl-7-(pyrimidin-4-ylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(9R)-N,N-diethyl-7-(pyrimidin-4-ylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 172578041) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is (9R)-N,N-diethyl-7-(pyrimidin-4-ylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(9R)-N,N-diethyl-7-(pyrimidin-4-ylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID172578041
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name(9R)-N,N-diethyl-7-(pyrimidin-4-ylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(Cc2ccncn2)C1
InChIInChI=1S/C24H27N5O/c1-3-28(4-2)24(30)17-10-20-19-6-5-7-21-23(19)16(12-26-21)11-22(20)29(13-17)14-18-8-9-25-15-27-18/h5-10,12,15,17,22,26H,3-4,11,13-14H2,1-2H3/t17-,22?/m1/s1
InChIKeyRAKORNUYHPVVPY-PLEWWHCXSA-N
XLogP3.27
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9R)-N,N-diethyl-7-(pyrimidin-4-ylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (9R)-N,N-diethyl-7-(pyrimidin-4-ylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 172578041) is (9R)-N,N-diethyl-7-(pyrimidin-4-ylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (9R)-N,N-diethyl-7-(pyrimidin-4-ylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (9R)-N,N-diethyl-7-(pyrimidin-4-ylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(Cc2ccncn2)C1.
What is the InChIKey of (9R)-N,N-diethyl-7-(pyrimidin-4-ylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is RAKORNUYHPVVPY-PLEWWHCXSA-N. The full InChI is InChI=1S/C24H27N5O/c1-3-28(4-2)24(30)17-10-20-19-6-5-7-21-23(19)16(12-26-21)11-22(20)29(13-17)14-18-8-9-25-15-27-18/h5-10,12,15,17,22,26H,3-4,11,13-14H2,1-2H3/t17-,22?/m1/s1.
What are the key properties of (9R)-N,N-diethyl-7-(pyrimidin-4-ylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
(9R)-N,N-diethyl-7-(pyrimidin-4-ylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-N,N-diethyl-7-(pyrimidin-4-ylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 172578041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).