9-[2-(dimethylamino)pyrimidin-5-yl]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide

C37H35FN6O3 — CID 71536101

IUPAC9-[2-(dimethylamino)pyrimidin-5-yl]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1-c1cnc(N(C)C)nc1)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C37H35FN6O3/c1-43(2)37-40-19-25(20-41-37)30-16-29-22(15-34(30)47-3)11-12-44-33(29)17-31(35(44)23-7-6-8-26(38)13-23)36(46)42-27(21-45)14-24-18-39-32-10-5-4-9-28(24)32/h4-10,13,15-20,27,39,45H,11-12,14,21H2,1-3H3,(H,42,46)/t27-/m1/s1
InChIKeyUSXBIYGISQVVNK-HHHXNRCGSA-N
MW630.72 g/mol
LogP5.86
Rot. Bonds9

About 9-[2-(dimethylamino)pyrimidin-5-yl]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide

9-[2-(dimethylamino)pyrimidin-5-yl]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 71536101) has the molecular formula C37H35FN6O3 and a molecular weight of 630.72 g/mol. Its IUPAC name is 9-[2-(dimethylamino)pyrimidin-5-yl]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

Compound Name9-[2-(dimethylamino)pyrimidin-5-yl]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
PubChem CID71536101
Molecular FormulaC37H35FN6O3
Molecular Weight630.72 g/mol
Exact Mass630.28
IUPAC Name9-[2-(dimethylamino)pyrimidin-5-yl]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1-c1cnc(N(C)C)nc1)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
InChIInChI=1S/C37H35FN6O3/c1-43(2)37-40-19-25(20-41-37)30-16-29-22(15-34(30)47-3)11-12-44-33(29)17-31(35(44)23-7-6-8-26(38)13-23)36(46)42-27(21-45)14-24-18-39-32-10-5-4-9-28(24)32/h4-10,13,15-20,27,39,45H,11-12,14,21H2,1-3H3,(H,42,46)/t27-/m1/s1
InChIKeyUSXBIYGISQVVNK-HHHXNRCGSA-N
XLogP5.86
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 9-[2-(dimethylamino)pyrimidin-5-yl]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(dimethylamino)pyrimidin-5-yl]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The IUPAC name of 9-[2-(dimethylamino)pyrimidin-5-yl]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 71536101) is 9-[2-(dimethylamino)pyrimidin-5-yl]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.
What is the SMILES notation for 9-[2-(dimethylamino)pyrimidin-5-yl]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The canonical SMILES for 9-[2-(dimethylamino)pyrimidin-5-yl]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is COc1cc2c(cc1-c1cnc(N(C)C)nc1)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2.
What is the InChIKey of 9-[2-(dimethylamino)pyrimidin-5-yl]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The InChIKey is USXBIYGISQVVNK-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H35FN6O3/c1-43(2)37-40-19-25(20-41-37)30-16-29-22(15-34(30)47-3)11-12-44-33(29)17-31(35(44)23-7-6-8-26(38)13-23)36(46)42-27(21-45)14-24-18-39-32-10-5-4-9-28(24)32/h4-10,13,15-20,27,39,45H,11-12,14,21H2,1-3H3,(H,42,46)/t27-/m1/s1.
What are the key properties of 9-[2-(dimethylamino)pyrimidin-5-yl]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
9-[2-(dimethylamino)pyrimidin-5-yl]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 630.72 g/mol, XLogP of 5.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(dimethylamino)pyrimidin-5-yl]-3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 71536101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).