6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[2-(1H-pyrrol-3-yl)ethoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one

C32H35FN6O2 — CID 170604254

IUPAC6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[2-(1H-pyrrol-3-yl)ethoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
SMILESCn1c(-c2cc3cccc(OCCc4cc[nH]c4)c3n2CC2CC2)nc2cc3c(cc21)CCN(C[C@H](N)CF)C3=O
InChIInChI=1S/C32H35FN6O2/c1-37-27-13-22-8-11-38(19-24(34)16-33)32(40)25(22)15-26(27)36-31(37)28-14-23-3-2-4-29(30(23)39(28)18-21-5-6-21)41-12-9-20-7-10-35-17-20/h2-4,7,10,13-15,17,21,24,35H,5-6,8-9,11-12,16,18-19,34H2,1H3/t24-/m1/s1
InChIKeyNNBHDSSLDXDOEY-XMMPIXPASA-N
MW554.67 g/mol
LogP4.85
Rot. Bonds10

About 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[2-(1H-pyrrol-3-yl)ethoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one

6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[2-(1H-pyrrol-3-yl)ethoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (PubChem CID 170604254) has the molecular formula C32H35FN6O2 and a molecular weight of 554.67 g/mol. Its IUPAC name is 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[2-(1H-pyrrol-3-yl)ethoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one.

Molecular Properties

Compound Name6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[2-(1H-pyrrol-3-yl)ethoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
PubChem CID170604254
Molecular FormulaC32H35FN6O2
Molecular Weight554.67 g/mol
Exact Mass554.28
IUPAC Name6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[2-(1H-pyrrol-3-yl)ethoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
SMILESCn1c(-c2cc3cccc(OCCc4cc[nH]c4)c3n2CC2CC2)nc2cc3c(cc21)CCN(C[C@H](N)CF)C3=O
InChIInChI=1S/C32H35FN6O2/c1-37-27-13-22-8-11-38(19-24(34)16-33)32(40)25(22)15-26(27)36-31(37)28-14-23-3-2-4-29(30(23)39(28)18-21-5-6-21)41-12-9-20-7-10-35-17-20/h2-4,7,10,13-15,17,21,24,35H,5-6,8-9,11-12,16,18-19,34H2,1H3/t24-/m1/s1
InChIKeyNNBHDSSLDXDOEY-XMMPIXPASA-N
XLogP4.85
TPSA94.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[2-(1H-pyrrol-3-yl)ethoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[2-(1H-pyrrol-3-yl)ethoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
The IUPAC name of 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[2-(1H-pyrrol-3-yl)ethoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (CID 170604254) is 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[2-(1H-pyrrol-3-yl)ethoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one.
What is the SMILES notation for 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[2-(1H-pyrrol-3-yl)ethoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
The canonical SMILES for 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[2-(1H-pyrrol-3-yl)ethoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is Cn1c(-c2cc3cccc(OCCc4cc[nH]c4)c3n2CC2CC2)nc2cc3c(cc21)CCN(C[C@H](N)CF)C3=O.
What is the InChIKey of 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[2-(1H-pyrrol-3-yl)ethoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
The InChIKey is NNBHDSSLDXDOEY-XMMPIXPASA-N. The full InChI is InChI=1S/C32H35FN6O2/c1-37-27-13-22-8-11-38(19-24(34)16-33)32(40)25(22)15-26(27)36-31(37)28-14-23-3-2-4-29(30(23)39(28)18-21-5-6-21)41-12-9-20-7-10-35-17-20/h2-4,7,10,13-15,17,21,24,35H,5-6,8-9,11-12,16,18-19,34H2,1H3/t24-/m1/s1.
What are the key properties of 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[2-(1H-pyrrol-3-yl)ethoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[2-(1H-pyrrol-3-yl)ethoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one has a molecular weight of 554.67 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[2-(1H-pyrrol-3-yl)ethoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 170604254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).