N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide

C27H35N5O3 — CID 93156597

IUPACN-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
SMILESCc1ccc(-c2ccc(N3CCCN(C(=O)CN(C[C@H]4CCCO4)C(=O)C4CC4)CC3)nn2)cc1
InChIInChI=1S/C27H35N5O3/c1-20-5-7-21(8-6-20)24-11-12-25(29-28-24)30-13-3-14-31(16-15-30)26(33)19-32(27(34)22-9-10-22)18-23-4-2-17-35-23/h5-8,11-12,22-23H,2-4,9-10,13-19H2,1H3/t23-/m1/s1
InChIKeySHRHRHXTGSHWOI-HSZRJFAPSA-N
MW477.61 g/mol
LogP2.91
Rot. Bonds7

About N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide

N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide (PubChem CID 93156597) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
PubChem CID93156597
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC NameN-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
SMILESCc1ccc(-c2ccc(N3CCCN(C(=O)CN(C[C@H]4CCCO4)C(=O)C4CC4)CC3)nn2)cc1
InChIInChI=1S/C27H35N5O3/c1-20-5-7-21(8-6-20)24-11-12-25(29-28-24)30-13-3-14-31(16-15-30)26(33)19-32(27(34)22-9-10-22)18-23-4-2-17-35-23/h5-8,11-12,22-23H,2-4,9-10,13-19H2,1H3/t23-/m1/s1
InChIKeySHRHRHXTGSHWOI-HSZRJFAPSA-N
XLogP2.91
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]cyclobutanecarboxamide
CID 42833251
3-methyl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)butanamide
CID 83288464
4-fluoro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93156582
N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide
CID 42833900
N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98411925
N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 42835214
3-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42833906
N-benzyl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 46147660
4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46147421
3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98401684
N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide
CID 46001372
N-butan-2-yl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 42832697

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide (CID 93156597) is N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide is Cc1ccc(-c2ccc(N3CCCN(C(=O)CN(C[C@H]4CCCO4)C(=O)C4CC4)CC3)nn2)cc1.
What is the InChIKey of N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide?
The InChIKey is SHRHRHXTGSHWOI-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-20-5-7-21(8-6-20)24-11-12-25(29-28-24)30-13-3-14-31(16-15-30)26(33)19-32(27(34)22-9-10-22)18-23-4-2-17-35-23/h5-8,11-12,22-23H,2-4,9-10,13-19H2,1H3/t23-/m1/s1.
What are the key properties of N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide?
N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide has a molecular weight of 477.61 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 93156597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).