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

C27H28N4O3 — CID 56677272

IUPAC(6aR,9R)-N-(4-methoxyphenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide
SMILESCOc1ccc(NC(=O)N2C[C@H](C(=O)N3CCCC3)C=C3c4cccc5[nH]cc(c45)C[C@H]32)cc1
InChIInChI=1S/C27H28N4O3/c1-34-20-9-7-19(8-10-20)29-27(33)31-16-18(26(32)30-11-2-3-12-30)13-22-21-5-4-6-23-25(21)17(15-28-23)14-24(22)31/h4-10,13,15,18,24,28H,2-3,11-12,14,16H2,1H3,(H,29,33)/t18-,24-/m1/s1
InChIKeyPJURHUFBDVJTGY-HOYKHHGWSA-N
MW456.55 g/mol
LogP4.27
Rot. Bonds3

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

(6aR,9R)-N-(4-methoxyphenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide (PubChem CID 56677272) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is (6aR,9R)-N-(4-methoxyphenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-N-(4-methoxyphenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide
PubChem CID56677272
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name(6aR,9R)-N-(4-methoxyphenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide
SMILESCOc1ccc(NC(=O)N2C[C@H](C(=O)N3CCCC3)C=C3c4cccc5[nH]cc(c45)C[C@H]32)cc1
InChIInChI=1S/C27H28N4O3/c1-34-20-9-7-19(8-10-20)29-27(33)31-16-18(26(32)30-11-2-3-12-30)13-22-21-5-4-6-23-25(21)17(15-28-23)14-24(22)31/h4-10,13,15,18,24,28H,2-3,11-12,14,16H2,1H3,(H,29,33)/t18-,24-/m1/s1
InChIKeyPJURHUFBDVJTGY-HOYKHHGWSA-N
XLogP4.27
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N-(4-methoxyphenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide?
The IUPAC name of (6aR,9R)-N-(4-methoxyphenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide (CID 56677272) is (6aR,9R)-N-(4-methoxyphenyl)-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-(4-methoxyphenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide?
The canonical SMILES for (6aR,9R)-N-(4-methoxyphenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide is COc1ccc(NC(=O)N2C[C@H](C(=O)N3CCCC3)C=C3c4cccc5[nH]cc(c45)C[C@H]32)cc1.
What is the InChIKey of (6aR,9R)-N-(4-methoxyphenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide?
The InChIKey is PJURHUFBDVJTGY-HOYKHHGWSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-34-20-9-7-19(8-10-20)29-27(33)31-16-18(26(32)30-11-2-3-12-30)13-22-21-5-4-6-23-25(21)17(15-28-23)14-24(22)31/h4-10,13,15,18,24,28H,2-3,11-12,14,16H2,1H3,(H,29,33)/t18-,24-/m1/s1.
What are the key properties of (6aR,9R)-N-(4-methoxyphenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide?
(6aR,9R)-N-(4-methoxyphenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N-(4-methoxyphenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide is sourced from PubChem (CID 56677272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).