[(2S)-2-[[[(Z)-3-amino-3-pyridin-2-ylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-(3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepin-2-yl)methanone

C26H29N7O2 — CID 170977512

IUPAC[(2S)-2-[[[(Z)-3-amino-3-pyridin-2-ylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-(3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepin-2-yl)methanone
SMILESN/C(=C\C=N\C[C@@H]1CCCN1C(=O)c1nc2n(c1-c1ccccn1)CCCOC2)c1ccccn1
InChIInChI=1S/C26H29N7O2/c27-20(21-8-1-3-11-29-21)10-13-28-17-19-7-5-14-32(19)26(34)24-25(22-9-2-4-12-30-22)33-15-6-16-35-18-23(33)31-24/h1-4,8-13,19H,5-7,14-18,27H2/b20-10-,28-13+/t19-/m0/s1
InChIKeyCTKSAOAMTCGYLQ-TYLGXEBMSA-N
MW471.57 g/mol
LogP2.94
Rot. Bonds6

About [(2S)-2-[[[(Z)-3-amino-3-pyridin-2-ylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-(3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepin-2-yl)methanone

[(2S)-2-[[[(Z)-3-amino-3-pyridin-2-ylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-(3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepin-2-yl)methanone (PubChem CID 170977512) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is [(2S)-2-[[[(Z)-3-amino-3-pyridin-2-ylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-(3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepin-2-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[[[(Z)-3-amino-3-pyridin-2-ylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-(3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepin-2-yl)methanone
PubChem CID170977512
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name[(2S)-2-[[[(Z)-3-amino-3-pyridin-2-ylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-(3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepin-2-yl)methanone
SMILESN/C(=C\C=N\C[C@@H]1CCCN1C(=O)c1nc2n(c1-c1ccccn1)CCCOC2)c1ccccn1
InChIInChI=1S/C26H29N7O2/c27-20(21-8-1-3-11-29-21)10-13-28-17-19-7-5-14-32(19)26(34)24-25(22-9-2-4-12-30-22)33-15-6-16-35-18-23(33)31-24/h1-4,8-13,19H,5-7,14-18,27H2/b20-10-,28-13+/t19-/m0/s1
InChIKeyCTKSAOAMTCGYLQ-TYLGXEBMSA-N
XLogP2.94
TPSA111.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(2S)-2-[[[(Z)-3-amino-3-pyridin-2-ylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-(3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepin-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-[[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]-(3-pyridin-2-yl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)methanone
CID 170977756
[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 124595892
[2-(methylaminomethyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone;dihydrochloride
CID 119651815
(Z)-1-pyridin-2-yl-3-[[(2S)-pyrrolidin-2-yl]methylimino]prop-1-en-1-amine
CID 170977537
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 79028762
morpholin-4-yl-[4-[[1-(pyridine-2-carbonyl)pyrrolidin-2-yl]methoxy]phenyl]methanone
CID 163339790
[2-(2-chloroethyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 55187043
(4-methylphenyl)-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 121451699
[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 94801467
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119632087
(2-amino-1,3-thiazol-4-yl)-(2-benzylpyrrolidin-1-yl)methanone
CID 62786689
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide
CID 119632371

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[[(Z)-3-amino-3-pyridin-2-ylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-(3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepin-2-yl)methanone?
The IUPAC name of [(2S)-2-[[[(Z)-3-amino-3-pyridin-2-ylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-(3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepin-2-yl)methanone (CID 170977512) is [(2S)-2-[[[(Z)-3-amino-3-pyridin-2-ylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-(3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepin-2-yl)methanone.
What is the SMILES notation for [(2S)-2-[[[(Z)-3-amino-3-pyridin-2-ylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-(3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepin-2-yl)methanone?
The canonical SMILES for [(2S)-2-[[[(Z)-3-amino-3-pyridin-2-ylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-(3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepin-2-yl)methanone is N/C(=C\C=N\C[C@@H]1CCCN1C(=O)c1nc2n(c1-c1ccccn1)CCCOC2)c1ccccn1.
What is the InChIKey of [(2S)-2-[[[(Z)-3-amino-3-pyridin-2-ylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-(3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepin-2-yl)methanone?
The InChIKey is CTKSAOAMTCGYLQ-TYLGXEBMSA-N. The full InChI is InChI=1S/C26H29N7O2/c27-20(21-8-1-3-11-29-21)10-13-28-17-19-7-5-14-32(19)26(34)24-25(22-9-2-4-12-30-22)33-15-6-16-35-18-23(33)31-24/h1-4,8-13,19H,5-7,14-18,27H2/b20-10-,28-13+/t19-/m0/s1.
What are the key properties of [(2S)-2-[[[(Z)-3-amino-3-pyridin-2-ylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-(3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepin-2-yl)methanone?
[(2S)-2-[[[(Z)-3-amino-3-pyridin-2-ylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-(3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepin-2-yl)methanone has a molecular weight of 471.57 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[[(Z)-3-amino-3-pyridin-2-ylprop-2-enylidene]amino]methyl]pyrrolidin-1-yl]-(3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepin-2-yl)methanone is sourced from PubChem (CID 170977512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).