tert-butyl (4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate

C24H33N3O4 — CID 59457043

IUPACtert-butyl (4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
SMILESC=C1CC[C@H](NC(=O)CCc2ccccc2)C(=O)N2[C@H](C(=O)OC(C)(C)C)CCCN12
InChIInChI=1S/C24H33N3O4/c1-17-12-14-19(25-21(28)15-13-18-9-6-5-7-10-18)22(29)27-20(11-8-16-26(17)27)23(30)31-24(2,3)4/h5-7,9-10,19-20H,1,8,11-16H2,2-4H3,(H,25,28)/t19-,20-/m0/s1
InChIKeyKTGXEXPEIKJJIV-PMACEKPBSA-N
MW427.55 g/mol
LogP2.96
Rot. Bonds5

About tert-butyl (4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate

tert-butyl (4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate (PubChem CID 59457043) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is tert-butyl (4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
PubChem CID59457043
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Nametert-butyl (4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
SMILESC=C1CC[C@H](NC(=O)CCc2ccccc2)C(=O)N2[C@H](C(=O)OC(C)(C)C)CCCN12
InChIInChI=1S/C24H33N3O4/c1-17-12-14-19(25-21(28)15-13-18-9-6-5-7-10-18)22(29)27-20(11-8-16-26(17)27)23(30)31-24(2,3)4/h5-7,9-10,19-20H,1,8,11-16H2,2-4H3,(H,25,28)/t19-,20-/m0/s1
InChIKeyKTGXEXPEIKJJIV-PMACEKPBSA-N
XLogP2.96
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate with MolForge

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Related Compounds

N-[(4S)-4-formyl-10-methylidene-6-oxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide
CID 88916148
N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide
CID 58982543
tert-butyl (4R,7R)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 57036772
tert-butyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 13341508
(4S,7S)-10-methylidene-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-3-[[(4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 123925512
(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 54333035
tert-butyl 7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 11270921
(3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide
CID 54039467
(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid
CID 58357182
(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid
CID 54036533
(4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide
CID 58982551
2-methylpropyl (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 163631460

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
The IUPAC name of tert-butyl (4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate (CID 59457043) is tert-butyl (4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate.
What is the SMILES notation for tert-butyl (4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
The canonical SMILES for tert-butyl (4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate is C=C1CC[C@H](NC(=O)CCc2ccccc2)C(=O)N2[C@H](C(=O)OC(C)(C)C)CCCN12.
What is the InChIKey of tert-butyl (4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
The InChIKey is KTGXEXPEIKJJIV-PMACEKPBSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-17-12-14-19(25-21(28)15-13-18-9-6-5-7-10-18)22(29)27-20(11-8-16-26(17)27)23(30)31-24(2,3)4/h5-7,9-10,19-20H,1,8,11-16H2,2-4H3,(H,25,28)/t19-,20-/m0/s1.
What are the key properties of tert-butyl (4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
tert-butyl (4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate is sourced from PubChem (CID 59457043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).