7-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-2,6-naphthyridine-4,1'-cyclopropane]-1-one

C22H24ClN3O2 — CID 175340157

IUPAC7-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-2,6-naphthyridine-4,1'-cyclopropane]-1-one
SMILESO=C1c2cc(Cl)ncc2C2(CC2)CN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C22H24ClN3O2/c23-20-9-18-19(10-24-20)22(6-7-22)14-26(21(18)28)13-17(27)12-25-8-5-15-3-1-2-4-16(15)11-25/h1-4,9-10,17,27H,5-8,11-14H2
InChIKeyTZUKNJWOSMWTMO-UHFFFAOYSA-N
MW397.91 g/mol
LogP2.64
Rot. Bonds4

About 7-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-2,6-naphthyridine-4,1'-cyclopropane]-1-one

7-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-2,6-naphthyridine-4,1'-cyclopropane]-1-one (PubChem CID 175340157) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 7-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-2,6-naphthyridine-4,1'-cyclopropane]-1-one.

Molecular Properties

Compound Name7-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-2,6-naphthyridine-4,1'-cyclopropane]-1-one
PubChem CID175340157
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name7-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-2,6-naphthyridine-4,1'-cyclopropane]-1-one
SMILESO=C1c2cc(Cl)ncc2C2(CC2)CN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C22H24ClN3O2/c23-20-9-18-19(10-24-20)22(6-7-22)14-26(21(18)28)13-17(27)12-25-8-5-15-3-1-2-4-16(15)11-25/h1-4,9-10,17,27H,5-8,11-14H2
InChIKeyTZUKNJWOSMWTMO-UHFFFAOYSA-N
XLogP2.64
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
CID 90307279
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
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
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one
CID 76684826
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one
CID 139468047
6-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(1E)-1-(methylamino)buta-1,3-dien-2-yl]amino]-3,4-dihydroisoquinolin-1-one
CID 153342910
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(5-propan-2-yl-2-pyridinyl)methyl]imidazolidin-2-one
CID 139526842
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
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one
CID 139467710
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(methylamino)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 139483825
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
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
CID 118934801

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-2,6-naphthyridine-4,1'-cyclopropane]-1-one?
The IUPAC name of 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) is 7-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-2,6-naphthyridine-4,1'-cyclopropane]-1-one.
What is the SMILES notation for 7-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-2,6-naphthyridine-4,1'-cyclopropane]-1-one?
The canonical SMILES for 7-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-2,6-naphthyridine-4,1'-cyclopropane]-1-one is O=C1c2cc(Cl)ncc2C2(CC2)CN1CC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 7-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-2,6-naphthyridine-4,1'-cyclopropane]-1-one?
The InChIKey is TZUKNJWOSMWTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c23-20-9-18-19(10-24-20)22(6-7-22)14-26(21(18)28)13-17(27)12-25-8-5-15-3-1-2-4-16(15)11-25/h1-4,9-10,17,27H,5-8,11-14H2.
What are the key properties of 7-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-2,6-naphthyridine-4,1'-cyclopropane]-1-one?
7-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-2,6-naphthyridine-4,1'-cyclopropane]-1-one has a molecular weight of 397.91 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-2,6-naphthyridine-4,1'-cyclopropane]-1-one is sourced from PubChem (CID 175340157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).