3-[[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]propanamide

C29H38N4O5 — CID 14025305

IUPAC3-[[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]propanamide
SMILESC[C@@H]1CC(=O)NN=C1c1ccc(NC(=O)CCNC[C@H](O)COc2ccc(CCOCC3CC3)cc2)cc1
InChIInChI=1S/C29H38N4O5/c1-20-16-28(36)32-33-29(20)23-6-8-24(9-7-23)31-27(35)12-14-30-17-25(34)19-38-26-10-4-21(5-11-26)13-15-37-18-22-2-3-22/h4-11,20,22,25,30,34H,2-3,12-19H2,1H3,(H,31,35)(H,32,36)/t20-,25+/m1/s1
InChIKeyXHQMHGWNIXRDEV-NLFFAJNJSA-N
MW522.65 g/mol
LogP2.87
Rot. Bonds15

About 3-[[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]propanamide

3-[[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]propanamide (PubChem CID 14025305) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-[[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-[[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]propanamide
PubChem CID14025305
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Name3-[[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]propanamide
SMILESC[C@@H]1CC(=O)NN=C1c1ccc(NC(=O)CCNC[C@H](O)COc2ccc(CCOCC3CC3)cc2)cc1
InChIInChI=1S/C29H38N4O5/c1-20-16-28(36)32-33-29(20)23-6-8-24(9-7-23)31-27(35)12-14-30-17-25(34)19-38-26-10-4-21(5-11-26)13-15-37-18-22-2-3-22/h4-11,20,22,25,30,34H,2-3,12-19H2,1H3,(H,31,35)(H,32,36)/t20-,25+/m1/s1
InChIKeyXHQMHGWNIXRDEV-NLFFAJNJSA-N
XLogP2.87
TPSA121.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]propanamide?
The IUPAC name of 3-[[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]propanamide (CID 14025305) is 3-[[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]propanamide.
What is the SMILES notation for 3-[[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]propanamide?
The canonical SMILES for 3-[[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]propanamide is C[C@@H]1CC(=O)NN=C1c1ccc(NC(=O)CCNC[C@H](O)COc2ccc(CCOCC3CC3)cc2)cc1.
What is the InChIKey of 3-[[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]propanamide?
The InChIKey is XHQMHGWNIXRDEV-NLFFAJNJSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-20-16-28(36)32-33-29(20)23-6-8-24(9-7-23)31-27(35)12-14-30-17-25(34)19-38-26-10-4-21(5-11-26)13-15-37-18-22-2-3-22/h4-11,20,22,25,30,34H,2-3,12-19H2,1H3,(H,31,35)(H,32,36)/t20-,25+/m1/s1.
What are the key properties of 3-[[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]propanamide?
3-[[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]propanamide has a molecular weight of 522.65 g/mol, XLogP of 2.87, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]propanamide is sourced from PubChem (CID 14025305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).