N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide

C36H39N3O4 — CID 71534672

IUPACN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCC(C)Oc1cc2c(cc1OC(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3ccccc3)n1CC2
InChIInChI=1S/C36H39N3O4/c1-22(2)42-33-17-25-14-15-39-32(29(25)19-34(33)43-23(3)4)18-30(35(39)24-10-6-5-7-11-24)36(41)38-27(21-40)16-26-20-37-31-13-9-8-12-28(26)31/h5-13,17-20,22-23,27,37,40H,14-16,21H2,1-4H3,(H,38,41)/t27-/m1/s1
InChIKeyUPMBBQOGNKYNEB-HHHXNRCGSA-N
MW577.73 g/mol
LogP6.77
Rot. Bonds10

About N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 71534672) has the molecular formula C36H39N3O4 and a molecular weight of 577.73 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
PubChem CID71534672
Molecular FormulaC36H39N3O4
Molecular Weight577.73 g/mol
Exact Mass577.29
IUPAC NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCC(C)Oc1cc2c(cc1OC(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3ccccc3)n1CC2
InChIInChI=1S/C36H39N3O4/c1-22(2)42-33-17-25-14-15-39-32(29(25)19-34(33)43-23(3)4)18-30(35(39)24-10-6-5-7-11-24)36(41)38-27(21-40)16-26-20-37-31-13-9-8-12-28(26)31/h5-13,17-20,22-23,27,37,40H,14-16,21H2,1-4H3,(H,38,41)/t27-/m1/s1
InChIKeyUPMBBQOGNKYNEB-HHHXNRCGSA-N
XLogP6.77
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 71534672) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The canonical SMILES for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is CC(C)Oc1cc2c(cc1OC(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3ccccc3)n1CC2.
What is the InChIKey of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The InChIKey is UPMBBQOGNKYNEB-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H39N3O4/c1-22(2)42-33-17-25-14-15-39-32(29(25)19-34(33)43-23(3)4)18-30(35(39)24-10-6-5-7-11-24)36(41)38-27(21-40)16-26-20-37-31-13-9-8-12-28(26)31/h5-13,17-20,22-23,27,37,40H,14-16,21H2,1-4H3,(H,38,41)/t27-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 577.73 g/mol, XLogP of 6.77, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenyl-8,9-di(propan-2-yloxy)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 71534672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).