benzyl N-[(1S)-2-(2-hydroxyethylamino)-1-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate

C24H27N5O6 — CID 66698610

IUPACbenzyl N-[(1S)-2-(2-hydroxyethylamino)-1-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc([C@H](CNCCO)NC(=O)OCc3ccccc3)n[nH]c2=O)cc1
InChIInChI=1S/C24H27N5O6/c1-34-23(32)26-18-9-7-17(8-10-18)19-13-20(28-29-22(19)31)21(14-25-11-12-30)27-24(33)35-15-16-5-3-2-4-6-16/h2-10,13,21,25,30H,11-12,14-15H2,1H3,(H,26,32)(H,27,33)(H,29,31)/t21-/m0/s1
InChIKeyQYMPYEFWJZFYRM-NRFANRHFSA-N
MW481.51 g/mol
LogP2.16
Rot. Bonds10

About benzyl N-[(1S)-2-(2-hydroxyethylamino)-1-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate

benzyl N-[(1S)-2-(2-hydroxyethylamino)-1-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate (PubChem CID 66698610) has the molecular formula C24H27N5O6 and a molecular weight of 481.51 g/mol. Its IUPAC name is benzyl N-[(1S)-2-(2-hydroxyethylamino)-1-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2-(2-hydroxyethylamino)-1-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate
PubChem CID66698610
Molecular FormulaC24H27N5O6
Molecular Weight481.51 g/mol
Exact Mass481.20
IUPAC Namebenzyl N-[(1S)-2-(2-hydroxyethylamino)-1-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc([C@H](CNCCO)NC(=O)OCc3ccccc3)n[nH]c2=O)cc1
InChIInChI=1S/C24H27N5O6/c1-34-23(32)26-18-9-7-17(8-10-18)19-13-20(28-29-22(19)31)21(14-25-11-12-30)27-24(33)35-15-16-5-3-2-4-6-16/h2-10,13,21,25,30H,11-12,14-15H2,1H3,(H,26,32)(H,27,33)(H,29,31)/t21-/m0/s1
InChIKeyQYMPYEFWJZFYRM-NRFANRHFSA-N
XLogP2.16
TPSA154.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamate
CID 123646818
methyl N-[4-[5-(1-amino-2-phenylethyl)-6-oxo-1H-pyridazin-3-yl]phenyl]carbamate
CID 66698589
methyl N-[4-[6-[(1S)-1-amino-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamate
CID 87114207
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
benzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate
CID 22403841
methyl N-[4-[6-(1-amino-2-phenylethyl)pyridazin-4-yl]phenyl]carbamate
CID 66698709
benzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 76693908
methyl 6-[4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate
CID 70701214
benzyl N-[4-(4,6-dichloropyrimidin-2-yl)phenyl]carbamate
CID 22618116
2-amino-6-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]-1H-pyridine-3,5-dicarboxylic acid
CID 169407396
benzyl N-[4-(3-chloro-5-hydroxyphenyl)phenyl]carbamate
CID 53221594
methyl N-[4-[3-[(1R)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(2,2-dimethylpropylsulfonyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
CID 58116643

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-(2-hydroxyethylamino)-1-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-2-(2-hydroxyethylamino)-1-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate (CID 66698610) is benzyl N-[(1S)-2-(2-hydroxyethylamino)-1-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-2-(2-hydroxyethylamino)-1-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-2-(2-hydroxyethylamino)-1-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate is COC(=O)Nc1ccc(-c2cc([C@H](CNCCO)NC(=O)OCc3ccccc3)n[nH]c2=O)cc1.
What is the InChIKey of benzyl N-[(1S)-2-(2-hydroxyethylamino)-1-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate?
The InChIKey is QYMPYEFWJZFYRM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N5O6/c1-34-23(32)26-18-9-7-17(8-10-18)19-13-20(28-29-22(19)31)21(14-25-11-12-30)27-24(33)35-15-16-5-3-2-4-6-16/h2-10,13,21,25,30H,11-12,14-15H2,1H3,(H,26,32)(H,27,33)(H,29,31)/t21-/m0/s1.
What are the key properties of benzyl N-[(1S)-2-(2-hydroxyethylamino)-1-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate?
benzyl N-[(1S)-2-(2-hydroxyethylamino)-1-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate has a molecular weight of 481.51 g/mol, XLogP of 2.16, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2-(2-hydroxyethylamino)-1-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate is sourced from PubChem (CID 66698610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).