(3S,4S)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

C26H25Cl2N3O5 — CID 59478530

IUPAC(3S,4S)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
SMILESC[C@H](O)[C@H](CO)N1C(=O)c2ccccc2[C@H](C(=O)NOCc2ccccn2)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H25Cl2N3O5/c1-15(33)22(13-32)31-24(20-10-9-16(27)12-21(20)28)23(18-7-2-3-8-19(18)26(31)35)25(34)30-36-14-17-6-4-5-11-29-17/h2-12,15,22-24,32-33H,13-14H2,1H3,(H,30,34)/t15-,22-,23-,24+/m0/s1
InChIKeyMSJIALSOGNQJSJ-HRHYPEDYSA-N
MW530.41 g/mol
LogP3.66
Rot. Bonds8

About (3S,4S)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59478530) has the molecular formula C26H25Cl2N3O5 and a molecular weight of 530.41 g/mol. Its IUPAC name is (3S,4S)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID59478530
Molecular FormulaC26H25Cl2N3O5
Molecular Weight530.41 g/mol
Exact Mass529.12
IUPAC Name(3S,4S)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
SMILESC[C@H](O)[C@H](CO)N1C(=O)c2ccccc2[C@H](C(=O)NOCc2ccccn2)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H25Cl2N3O5/c1-15(33)22(13-32)31-24(20-10-9-16(27)12-21(20)28)23(18-7-2-3-8-19(18)26(31)35)25(34)30-36-14-17-6-4-5-11-29-17/h2-12,15,22-24,32-33H,13-14H2,1H3,(H,30,34)/t15-,22-,23-,24+/m0/s1
InChIKeyMSJIALSOGNQJSJ-HRHYPEDYSA-N
XLogP3.66
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.41
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,4S)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide 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 (3S,4S)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (CID 59478530) is (3S,4S)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is C[C@H](O)[C@H](CO)N1C(=O)c2ccccc2[C@H](C(=O)NOCc2ccccn2)[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3S,4S)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is MSJIALSOGNQJSJ-HRHYPEDYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O5/c1-15(33)22(13-32)31-24(20-10-9-16(27)12-21(20)28)23(18-7-2-3-8-19(18)26(31)35)25(34)30-36-14-17-6-4-5-11-29-17/h2-12,15,22-24,32-33H,13-14H2,1H3,(H,30,34)/t15-,22-,23-,24+/m0/s1.
What are the key properties of (3S,4S)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 530.41 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59478530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).