7-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-6-carbonyl]-7-azaspiro[3.5]nonane-2-carbonitrile

C33H38N4O3 — CID 165391633

IUPAC7-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-6-carbonyl]-7-azaspiro[3.5]nonane-2-carbonitrile
SMILESN#CC1CC2(CCN(C(=O)c3ccc4c(c3)C3(CC3)CN(C[C@H](O)CN3CCc5ccccc5C3)C4=O)CC2)C1
InChIInChI=1S/C33H38N4O3/c34-18-23-16-32(17-23)10-13-36(14-11-32)30(39)25-5-6-28-29(15-25)33(8-9-33)22-37(31(28)40)21-27(38)20-35-12-7-24-3-1-2-4-26(24)19-35/h1-6,15,23,27,38H,7-14,16-17,19-22H2/t27-/m1/s1
InChIKeyLKVZUHJDZIDSAE-HHHXNRCGSA-N
MW538.69 g/mol
LogP3.75
Rot. Bonds5

About 7-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-6-carbonyl]-7-azaspiro[3.5]nonane-2-carbonitrile

7-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-6-carbonyl]-7-azaspiro[3.5]nonane-2-carbonitrile (PubChem CID 165391633) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is 7-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-6-carbonyl]-7-azaspiro[3.5]nonane-2-carbonitrile.

Molecular Properties

Compound Name7-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-6-carbonyl]-7-azaspiro[3.5]nonane-2-carbonitrile
PubChem CID165391633
Molecular FormulaC33H38N4O3
Molecular Weight538.69 g/mol
Exact Mass538.29
IUPAC Name7-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-6-carbonyl]-7-azaspiro[3.5]nonane-2-carbonitrile
SMILESN#CC1CC2(CCN(C(=O)c3ccc4c(c3)C3(CC3)CN(C[C@H](O)CN3CCc5ccccc5C3)C4=O)CC2)C1
InChIInChI=1S/C33H38N4O3/c34-18-23-16-32(17-23)10-13-36(14-11-32)30(39)25-5-6-28-29(15-25)33(8-9-33)22-37(31(28)40)21-27(38)20-35-12-7-24-3-1-2-4-26(24)19-35/h1-6,15,23,27,38H,7-14,16-17,19-22H2/t27-/m1/s1
InChIKeyLKVZUHJDZIDSAE-HHHXNRCGSA-N
XLogP3.75
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-6-carbonyl]-7-azaspiro[3.5]nonane-2-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[(1R)-2-[6-(2-cyano-7-azaspiro[3.5]nonane-7-carbonyl)-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156734265
7-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-2,6-naphthyridine-4,1'-cyclopropane]-1-one
CID 175340157
7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one
CID 155454407
6-[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one
CID 175513275
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
CID 90307279
potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride
CID 174057572
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]methyl]imidazolidin-2-one
CID 155461932
7-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)methyl]-4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 160704715
2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one
CID 164945226
8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 156755852
N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111996519
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one
CID 76684826

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-6-carbonyl]-7-azaspiro[3.5]nonane-2-carbonitrile?
The IUPAC name of 7-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-6-carbonyl]-7-azaspiro[3.5]nonane-2-carbonitrile (CID 165391633) is 7-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-6-carbonyl]-7-azaspiro[3.5]nonane-2-carbonitrile.
What is the SMILES notation for 7-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-6-carbonyl]-7-azaspiro[3.5]nonane-2-carbonitrile?
The canonical SMILES for 7-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-6-carbonyl]-7-azaspiro[3.5]nonane-2-carbonitrile is N#CC1CC2(CCN(C(=O)c3ccc4c(c3)C3(CC3)CN(C[C@H](O)CN3CCc5ccccc5C3)C4=O)CC2)C1.
What is the InChIKey of 7-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-6-carbonyl]-7-azaspiro[3.5]nonane-2-carbonitrile?
The InChIKey is LKVZUHJDZIDSAE-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H38N4O3/c34-18-23-16-32(17-23)10-13-36(14-11-32)30(39)25-5-6-28-29(15-25)33(8-9-33)22-37(31(28)40)21-27(38)20-35-12-7-24-3-1-2-4-26(24)19-35/h1-6,15,23,27,38H,7-14,16-17,19-22H2/t27-/m1/s1.
What are the key properties of 7-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-6-carbonyl]-7-azaspiro[3.5]nonane-2-carbonitrile?
7-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-6-carbonyl]-7-azaspiro[3.5]nonane-2-carbonitrile has a molecular weight of 538.69 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-6-carbonyl]-7-azaspiro[3.5]nonane-2-carbonitrile is sourced from PubChem (CID 165391633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).