(2S)-2-(azepan-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C19H30N4O2 — CID 97218708

IUPAC(2S)-2-(azepan-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCCN(C(=O)c2ccc[nH]2)CC1)N1CCCCCC1
InChIInChI=1S/C19H30N4O2/c1-16(21-10-4-2-3-5-11-21)18(24)22-12-7-13-23(15-14-22)19(25)17-8-6-9-20-17/h6,8-9,16,20H,2-5,7,10-15H2,1H3/t16-/m0/s1
InChIKeyWSRYEGQQVNUKGF-INIZCTEOSA-N
MW346.48 g/mol
LogP1.95
Rot. Bonds3

About (2S)-2-(azepan-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

(2S)-2-(azepan-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 97218708) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (2S)-2-(azepan-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(azepan-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID97218708
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name(2S)-2-(azepan-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCCN(C(=O)c2ccc[nH]2)CC1)N1CCCCCC1
InChIInChI=1S/C19H30N4O2/c1-16(21-10-4-2-3-5-11-21)18(24)22-12-7-13-23(15-14-22)19(25)17-8-6-9-20-17/h6,8-9,16,20H,2-5,7,10-15H2,1H3/t16-/m0/s1
InChIKeyWSRYEGQQVNUKGF-INIZCTEOSA-N
XLogP1.95
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(azepan-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 62317771
(2R)-2-pyridin-3-yl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 97284567
(4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808135
5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 71856507
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110807785
(4-ethylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 110690985
[(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 95906377
(4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816607
1-[(3R)-3-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 97279537
pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808493
(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816676
(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808412

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azepan-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(azepan-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 97218708) is (2S)-2-(azepan-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(azepan-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(azepan-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is C[C@@H](C(=O)N1CCCN(C(=O)c2ccc[nH]2)CC1)N1CCCCCC1.
What is the InChIKey of (2S)-2-(azepan-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is WSRYEGQQVNUKGF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-16(21-10-4-2-3-5-11-21)18(24)22-12-7-13-23(15-14-22)19(25)17-8-6-9-20-17/h6,8-9,16,20H,2-5,7,10-15H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-(azepan-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
(2S)-2-(azepan-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 346.48 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azepan-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 97218708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).