7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxyphenyl)-9H-carbazole-1-carboxamide

C27H28N4O3 — CID 66605298

IUPAC7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxyphenyl)-9H-carbazole-1-carboxamide
SMILESCOc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CC[C@H](N(C)C)C5)ccc4c3c2)c1
InChIInChI=1S/C27H28N4O3/c1-30(2)19-9-10-31(15-19)27(33)17-7-8-21-22-12-18(16-5-4-6-20(11-16)34-3)13-23(26(28)32)25(22)29-24(21)14-17/h4-8,11-14,19,29H,9-10,15H2,1-3H3,(H2,28,32)/t19-/m0/s1
InChIKeyOMYRREZWXIXXHW-IBGZPJMESA-N
MW456.55 g/mol
LogP3.87
Rot. Bonds5

About 7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxyphenyl)-9H-carbazole-1-carboxamide

7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxyphenyl)-9H-carbazole-1-carboxamide (PubChem CID 66605298) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxyphenyl)-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxyphenyl)-9H-carbazole-1-carboxamide
PubChem CID66605298
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxyphenyl)-9H-carbazole-1-carboxamide
SMILESCOc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CC[C@H](N(C)C)C5)ccc4c3c2)c1
InChIInChI=1S/C27H28N4O3/c1-30(2)19-9-10-31(15-19)27(33)17-7-8-21-22-12-18(16-5-4-6-20(11-16)34-3)13-23(26(28)32)25(22)29-24(21)14-17/h4-8,11-14,19,29H,9-10,15H2,1-3H3,(H2,28,32)/t19-/m0/s1
InChIKeyOMYRREZWXIXXHW-IBGZPJMESA-N
XLogP3.87
TPSA91.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 57402101
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Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxyphenyl)-9H-carbazole-1-carboxamide?
The IUPAC name of 7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxyphenyl)-9H-carbazole-1-carboxamide (CID 66605298) is 7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxyphenyl)-9H-carbazole-1-carboxamide.
What is the SMILES notation for 7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxyphenyl)-9H-carbazole-1-carboxamide?
The canonical SMILES for 7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxyphenyl)-9H-carbazole-1-carboxamide is COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CC[C@H](N(C)C)C5)ccc4c3c2)c1.
What is the InChIKey of 7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxyphenyl)-9H-carbazole-1-carboxamide?
The InChIKey is OMYRREZWXIXXHW-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28N4O3/c1-30(2)19-9-10-31(15-19)27(33)17-7-8-21-22-12-18(16-5-4-6-20(11-16)34-3)13-23(26(28)32)25(22)29-24(21)14-17/h4-8,11-14,19,29H,9-10,15H2,1-3H3,(H2,28,32)/t19-/m0/s1.
What are the key properties of 7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxyphenyl)-9H-carbazole-1-carboxamide?
7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxyphenyl)-9H-carbazole-1-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxyphenyl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 66605298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).