1-[3-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-4-methoxyphenyl]-3-(4-phenylphenyl)urea

C30H31ClN6O3 — CID 44536592

IUPAC1-[3-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-4-methoxyphenyl]-3-(4-phenylphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3ccccc3)cc2)cc1Cn1nc(Cl)c(N2CCCNCC2)cc1=O
InChIInChI=1S/C30H31ClN6O3/c1-40-27-13-12-25(34-30(39)33-24-10-8-22(9-11-24)21-6-3-2-4-7-21)18-23(27)20-37-28(38)19-26(29(31)35-37)36-16-5-14-32-15-17-36/h2-4,6-13,18-19,32H,5,14-17,20H2,1H3,(H2,33,34,39)
InChIKeyNWMRTERWKMXPLD-UHFFFAOYSA-N
MW559.07 g/mol
LogP5.06
Rot. Bonds7

About 1-[3-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-4-methoxyphenyl]-3-(4-phenylphenyl)urea

1-[3-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-4-methoxyphenyl]-3-(4-phenylphenyl)urea (PubChem CID 44536592) has the molecular formula C30H31ClN6O3 and a molecular weight of 559.07 g/mol. Its IUPAC name is 1-[3-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-4-methoxyphenyl]-3-(4-phenylphenyl)urea.

Molecular Properties

Compound Name1-[3-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-4-methoxyphenyl]-3-(4-phenylphenyl)urea
PubChem CID44536592
Molecular FormulaC30H31ClN6O3
Molecular Weight559.07 g/mol
Exact Mass558.21
IUPAC Name1-[3-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-4-methoxyphenyl]-3-(4-phenylphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3ccccc3)cc2)cc1Cn1nc(Cl)c(N2CCCNCC2)cc1=O
InChIInChI=1S/C30H31ClN6O3/c1-40-27-13-12-25(34-30(39)33-24-10-8-22(9-11-24)21-6-3-2-4-7-21)18-23(27)20-37-28(38)19-26(29(31)35-37)36-16-5-14-32-15-17-36/h2-4,6-13,18-19,32H,5,14-17,20H2,1H3,(H2,33,34,39)
InChIKeyNWMRTERWKMXPLD-UHFFFAOYSA-N
XLogP5.06
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.07
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[(3-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea
CID 44536558
1-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid
CID 44536915
3-chloro-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide
CID 44524315
5-[(4-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide
CID 1064627
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide
CID 119906440
N-butan-2-yl-5-[(2-methoxyphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 4992551
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(4-phenylphenyl)acetamide
CID 7686701
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide;hydrochloride
CID 119906439
1-(2-methoxy-5-methylphenyl)-3-(4-piperazin-1-ylphenyl)urea
CID 69447816
N-butan-2-yl-5-[(3-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 3251085
N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065276
N-(4-bromo-3-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 82868382

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-4-methoxyphenyl]-3-(4-phenylphenyl)urea?
The IUPAC name of 1-[3-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-4-methoxyphenyl]-3-(4-phenylphenyl)urea (CID 44536592) is 1-[3-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-4-methoxyphenyl]-3-(4-phenylphenyl)urea.
What is the SMILES notation for 1-[3-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-4-methoxyphenyl]-3-(4-phenylphenyl)urea?
The canonical SMILES for 1-[3-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-4-methoxyphenyl]-3-(4-phenylphenyl)urea is COc1ccc(NC(=O)Nc2ccc(-c3ccccc3)cc2)cc1Cn1nc(Cl)c(N2CCCNCC2)cc1=O.
What is the InChIKey of 1-[3-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-4-methoxyphenyl]-3-(4-phenylphenyl)urea?
The InChIKey is NWMRTERWKMXPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O3/c1-40-27-13-12-25(34-30(39)33-24-10-8-22(9-11-24)21-6-3-2-4-7-21)18-23(27)20-37-28(38)19-26(29(31)35-37)36-16-5-14-32-15-17-36/h2-4,6-13,18-19,32H,5,14-17,20H2,1H3,(H2,33,34,39).
What are the key properties of 1-[3-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-4-methoxyphenyl]-3-(4-phenylphenyl)urea?
1-[3-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-4-methoxyphenyl]-3-(4-phenylphenyl)urea has a molecular weight of 559.07 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-4-methoxyphenyl]-3-(4-phenylphenyl)urea is sourced from PubChem (CID 44536592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).