N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]cyclobutanecarboxamide

C27H35N5O3 — CID 42833251

IUPACN-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]cyclobutanecarboxamide
SMILESO=C(CN(CC1CCCO1)C(=O)C1CCC1)N1CCCN(c2ccc(-c3ccccc3)nn2)CC1
InChIInChI=1S/C27H35N5O3/c33-26(20-32(19-23-11-5-18-35-23)27(34)22-9-4-10-22)31-15-6-14-30(16-17-31)25-13-12-24(28-29-25)21-7-2-1-3-8-21/h1-3,7-8,12-13,22-23H,4-6,9-11,14-20H2
InChIKeyINYJYAKXOZGQNS-UHFFFAOYSA-N
MW477.61 g/mol
LogP2.99
Rot. Bonds7

About N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]cyclobutanecarboxamide

N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]cyclobutanecarboxamide (PubChem CID 42833251) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]cyclobutanecarboxamide
PubChem CID42833251
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC NameN-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]cyclobutanecarboxamide
SMILESO=C(CN(CC1CCCO1)C(=O)C1CCC1)N1CCCN(c2ccc(-c3ccccc3)nn2)CC1
InChIInChI=1S/C27H35N5O3/c33-26(20-32(19-23-11-5-18-35-23)27(34)22-9-4-10-22)31-15-6-14-30(16-17-31)25-13-12-24(28-29-25)21-7-2-1-3-8-21/h1-3,7-8,12-13,22-23H,4-6,9-11,14-20H2
InChIKeyINYJYAKXOZGQNS-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-(cyclopropylmethyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]cyclobutanecarboxamide
CID 46006197
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
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
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-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(cyclopropylmethyl)cyclobutanecarboxamide
CID 46002095
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
2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42832791
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-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)cyclobutanecarboxamide
CID 42832359
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
4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46147421

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]cyclobutanecarboxamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]cyclobutanecarboxamide (CID 42833251) is N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]cyclobutanecarboxamide is O=C(CN(CC1CCCO1)C(=O)C1CCC1)N1CCCN(c2ccc(-c3ccccc3)nn2)CC1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]cyclobutanecarboxamide?
The InChIKey is INYJYAKXOZGQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c33-26(20-32(19-23-11-5-18-35-23)27(34)22-9-4-10-22)31-15-6-14-30(16-17-31)25-13-12-24(28-29-25)21-7-2-1-3-8-21/h1-3,7-8,12-13,22-23H,4-6,9-11,14-20H2.
What are the key properties of N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]cyclobutanecarboxamide?
N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]cyclobutanecarboxamide has a molecular weight of 477.61 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 42833251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).