1-chloro-N-[(S)-(3-chloro-4-cyanophenyl)-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methyl]-7-methoxyisoquinoline-6-carboxamide

C23H20Cl2N4O3 — CID 164946679

IUPAC1-chloro-N-[(S)-(3-chloro-4-cyanophenyl)-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methyl]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(Cl)nccc2cc1C(=O)N[C@@H](c1ccc(C#N)c(Cl)c1)[C@H]1C[C@H](O)CN1
InChIInChI=1S/C23H20Cl2N4O3/c1-32-20-9-16-12(4-5-27-22(16)25)6-17(20)23(31)29-21(19-8-15(30)11-28-19)13-2-3-14(10-26)18(24)7-13/h2-7,9,15,19,21,28,30H,8,11H2,1H3,(H,29,31)/t15-,19+,21-/m0/s1
InChIKeyUUZDBTHUOQZIJF-DLVCFXQMSA-N
MW471.34 g/mol
LogP3.62
Rot. Bonds5

About 1-chloro-N-[(S)-(3-chloro-4-cyanophenyl)-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methyl]-7-methoxyisoquinoline-6-carboxamide

1-chloro-N-[(S)-(3-chloro-4-cyanophenyl)-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methyl]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 164946679) has the molecular formula C23H20Cl2N4O3 and a molecular weight of 471.34 g/mol. Its IUPAC name is 1-chloro-N-[(S)-(3-chloro-4-cyanophenyl)-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methyl]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-chloro-N-[(S)-(3-chloro-4-cyanophenyl)-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methyl]-7-methoxyisoquinoline-6-carboxamide
PubChem CID164946679
Molecular FormulaC23H20Cl2N4O3
Molecular Weight471.34 g/mol
Exact Mass470.09
IUPAC Name1-chloro-N-[(S)-(3-chloro-4-cyanophenyl)-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methyl]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(Cl)nccc2cc1C(=O)N[C@@H](c1ccc(C#N)c(Cl)c1)[C@H]1C[C@H](O)CN1
InChIInChI=1S/C23H20Cl2N4O3/c1-32-20-9-16-12(4-5-27-22(16)25)6-17(20)23(31)29-21(19-8-15(30)11-28-19)13-2-3-14(10-26)18(24)7-13/h2-7,9,15,19,21,28,30H,8,11H2,1H3,(H,29,31)/t15-,19+,21-/m0/s1
InChIKeyUUZDBTHUOQZIJF-DLVCFXQMSA-N
XLogP3.62
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(S)-(3-chloro-4-cyanophenyl)-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methyl]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-chloro-N-[(S)-(3-chloro-4-cyanophenyl)-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methyl]-7-methoxyisoquinoline-6-carboxamide (CID 164946679) is 1-chloro-N-[(S)-(3-chloro-4-cyanophenyl)-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methyl]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-chloro-N-[(S)-(3-chloro-4-cyanophenyl)-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methyl]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-chloro-N-[(S)-(3-chloro-4-cyanophenyl)-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methyl]-7-methoxyisoquinoline-6-carboxamide is COc1cc2c(Cl)nccc2cc1C(=O)N[C@@H](c1ccc(C#N)c(Cl)c1)[C@H]1C[C@H](O)CN1.
What is the InChIKey of 1-chloro-N-[(S)-(3-chloro-4-cyanophenyl)-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methyl]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is UUZDBTHUOQZIJF-DLVCFXQMSA-N. The full InChI is InChI=1S/C23H20Cl2N4O3/c1-32-20-9-16-12(4-5-27-22(16)25)6-17(20)23(31)29-21(19-8-15(30)11-28-19)13-2-3-14(10-26)18(24)7-13/h2-7,9,15,19,21,28,30H,8,11H2,1H3,(H,29,31)/t15-,19+,21-/m0/s1.
What are the key properties of 1-chloro-N-[(S)-(3-chloro-4-cyanophenyl)-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methyl]-7-methoxyisoquinoline-6-carboxamide?
1-chloro-N-[(S)-(3-chloro-4-cyanophenyl)-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methyl]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 471.34 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(S)-(3-chloro-4-cyanophenyl)-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methyl]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 164946679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).