4-chloro-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-1-phenylpyridazine-3-carboxamide

C36H39ClN4O4 — CID 58940858

About 4-chloro-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-1-phenylpyridazine-3-carboxamide

4-chloro-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-1-phenylpyridazine-3-carboxamide (PubChem CID 58940858) has the molecular formula C36H39ClN4O4 and a molecular weight of 627.19 g/mol. Its IUPAC name is 4-chloro-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-1-phenylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-1-phenylpyridazine-3-carboxamide
• PubChem CID: 58940858
• Molecular Formula: C36H39ClN4O4
• Molecular Weight: 627.19 g/mol
• Exact Mass: 626.27
• IUPAC Name: 4-chloro-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-1-phenylpyridazine-3-carboxamide
• SMILES: CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1nn(-c3ccccc3)c(=O)cc1Cl)CC1(CCCC1)O2
• InChI: InChI=1S/C36H39ClN4O4/c1-2-24-15-16-32-27(19-24)30(22-36(45-32)17-9-10-18-36)38-23-31(42)29(20-25-11-5-3-6-12-25)39-35(44)34-28(37)21-33(43)41(40-34)26-13-7-4-8-14-26/h3-8,11-16,19,21,29-31,38,42H,2,9-10,17-18,20,22-23H2,1H3,(H,39,44)/t29-,30-,31+/m0/s1
• InChIKey: XQRBYOIWPHLWEW-RWSKJCERSA-N
• XLogP: 5.58
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.19
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-1-phenylpyridazine-3-carboxamide?

The IUPAC name of 4-chloro-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-1-phenylpyridazine-3-carboxamide (CID 58940858) is 4-chloro-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-1-phenylpyridazine-3-carboxamide.

What is the SMILES notation for 4-chloro-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-1-phenylpyridazine-3-carboxamide?

The canonical SMILES for 4-chloro-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-1-phenylpyridazine-3-carboxamide is CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1nn(-c3ccccc3)c(=O)cc1Cl)CC1(CCCC1)O2.

What is the InChIKey of 4-chloro-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-1-phenylpyridazine-3-carboxamide?

The InChIKey is XQRBYOIWPHLWEW-RWSKJCERSA-N. The full InChI is InChI=1S/C36H39ClN4O4/c1-2-24-15-16-32-27(19-24)30(22-36(45-32)17-9-10-18-36)38-23-31(42)29(20-25-11-5-3-6-12-25)39-35(44)34-28(37)21-33(43)41(40-34)26-13-7-4-8-14-26/h3-8,11-16,19,21,29-31,38,42H,2,9-10,17-18,20,22-23H2,1H3,(H,39,44)/t29-,30-,31+/m0/s1.

What are the key properties of 4-chloro-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-1-phenylpyridazine-3-carboxamide?

4-chloro-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-1-phenylpyridazine-3-carboxamide has a molecular weight of 627.19 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-1-phenylpyridazine-3-carboxamide is sourced from PubChem (CID 58940858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).