N-[4-[[4-(3-phenylcinnoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide

C29H29N5O2 — CID 6413339

IUPACN-[4-[[4-(3-phenylcinnoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCCN(C(=O)c3c(-c4ccccc4)nnc4ccccc34)CC2)cc1
InChIInChI=1S/C29H29N5O2/c1-21(35)30-24-14-12-22(13-15-24)20-33-16-7-17-34(19-18-33)29(36)27-25-10-5-6-11-26(25)31-32-28(27)23-8-3-2-4-9-23/h2-6,8-15H,7,16-20H2,1H3,(H,30,35)
InChIKeyYASAAJWXYQBKCY-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.60
Rot. Bonds5

About N-[4-[[4-(3-phenylcinnoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide

N-[4-[[4-(3-phenylcinnoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide (PubChem CID 6413339) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[4-[[4-(3-phenylcinnoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(3-phenylcinnoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
PubChem CID6413339
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC NameN-[4-[[4-(3-phenylcinnoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCCN(C(=O)c3c(-c4ccccc4)nnc4ccccc34)CC2)cc1
InChIInChI=1S/C29H29N5O2/c1-21(35)30-24-14-12-22(13-15-24)20-33-16-7-17-34(19-18-33)29(36)27-25-10-5-6-11-26(25)31-32-28(27)23-8-3-2-4-9-23/h2-6,8-15H,7,16-20H2,1H3,(H,30,35)
InChIKeyYASAAJWXYQBKCY-UHFFFAOYSA-N
XLogP4.60
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[[4-(3-phenylcinnoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide with MolForge

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Related Compounds

(4-ethylpiperazin-1-yl)-[3-(4-methylphenyl)cinnolin-4-yl]methanone
CID 46287905
N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 3817054
N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)-4-hydroxyphenyl]acetamide
CID 47070781
N-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 74224714
(4-benzylpiperazin-1-yl)-[2-(4-chlorophenyl)-3-methylquinolin-4-yl]methanone
CID 1023261
(6-methyl-3-phenylcinnolin-4-yl)-pyrrolidin-1-ylmethanone
CID 46288114
N-[4-[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 50822575
N-[4-[[4-[2-(2-phenylethenylsulfonyl)acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 23855891
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 3849264
(4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 30545018
(2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 74226982
[4-(3-methoxyphenyl)piperazin-1-yl]-(3-phenylcinnolin-4-yl)methanone
CID 46288051

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(3-phenylcinnoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(3-phenylcinnoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide (CID 6413339) is N-[4-[[4-(3-phenylcinnoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(3-phenylcinnoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(3-phenylcinnoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2CCCN(C(=O)c3c(-c4ccccc4)nnc4ccccc34)CC2)cc1.
What is the InChIKey of N-[4-[[4-(3-phenylcinnoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The InChIKey is YASAAJWXYQBKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c1-21(35)30-24-14-12-22(13-15-24)20-33-16-7-17-34(19-18-33)29(36)27-25-10-5-6-11-26(25)31-32-28(27)23-8-3-2-4-9-23/h2-6,8-15H,7,16-20H2,1H3,(H,30,35).
What are the key properties of N-[4-[[4-(3-phenylcinnoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
N-[4-[[4-(3-phenylcinnoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide has a molecular weight of 479.58 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(3-phenylcinnoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 6413339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).