2-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline

C19H18ClN3 — CID 3276737

IUPAC2-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESClc1ncccc1-n1cccc1CN1CCc2ccccc2C1
InChIInChI=1S/C19H18ClN3/c20-19-18(8-3-10-21-19)23-11-4-7-17(23)14-22-12-9-15-5-1-2-6-16(15)13-22/h1-8,10-11H,9,12-14H2
InChIKeyRKUQLWFYCVWBCS-UHFFFAOYSA-N
MW323.83 g/mol
LogP4.08
Rot. Bonds3

About 2-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline

2-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 3276737) has the molecular formula C19H18ClN3 and a molecular weight of 323.83 g/mol. Its IUPAC name is 2-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID3276737
Molecular FormulaC19H18ClN3
Molecular Weight323.83 g/mol
Exact Mass323.12
IUPAC Name2-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESClc1ncccc1-n1cccc1CN1CCc2ccccc2C1
InChIInChI=1S/C19H18ClN3/c20-19-18(8-3-10-21-19)23-11-4-7-17(23)14-22-12-9-15-5-1-2-6-16(15)13-22/h1-8,10-11H,9,12-14H2
InChIKeyRKUQLWFYCVWBCS-UHFFFAOYSA-N
XLogP4.08
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.83
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-4-(2-fluorophenyl)piperazine
CID 3326668
1-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]piperidine-3-carboxamide
CID 3968198
N-[2-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
CID 28697515
2-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrol-1-yl]-1,3-thiazole
CID 4516778
2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyridin-3-amine
CID 104740064
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3353508
2-[(2-methylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 140988917
6-[(2-chloro-3-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 24911370
2,4-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyridine-3-sulfonamide
CID 75396184
10-methoxy-5-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
CID 50976738
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyridin-3-ol
CID 82974168
2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 118072735

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 3276737) is 2-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline is Clc1ncccc1-n1cccc1CN1CCc2ccccc2C1.
What is the InChIKey of 2-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is RKUQLWFYCVWBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3/c20-19-18(8-3-10-21-19)23-11-4-7-17(23)14-22-12-9-15-5-1-2-6-16(15)13-22/h1-8,10-11H,9,12-14H2.
What are the key properties of 2-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline?
2-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 323.83 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 3276737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).