tert-butyl N-[(E)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)but-2-enyl]carbamate

C17H25N3O2 — CID 107252998

IUPACtert-butyl N-[(E)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNC1CCc2cccnc21
InChIInChI=1S/C17H25N3O2/c1-17(2,3)22-16(21)20-11-5-4-10-18-14-9-8-13-7-6-12-19-15(13)14/h4-7,12,14,18H,8-11H2,1-3H3,(H,20,21)/b5-4+
InChIKeyGCGQNNYDEUBCEN-SNAWJCMRSA-N
MW303.41 g/mol
LogP2.74
Rot. Bonds5

About tert-butyl N-[(E)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)but-2-enyl]carbamate

tert-butyl N-[(E)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)but-2-enyl]carbamate (PubChem CID 107252998) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)but-2-enyl]carbamate
PubChem CID107252998
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Nametert-butyl N-[(E)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNC1CCc2cccnc21
InChIInChI=1S/C17H25N3O2/c1-17(2,3)22-16(21)20-11-5-4-10-18-14-9-8-13-7-6-12-19-15(13)14/h4-7,12,14,18H,8-11H2,1-3H3,(H,20,21)/b5-4+
InChIKeyGCGQNNYDEUBCEN-SNAWJCMRSA-N
XLogP2.74
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(5,6,7,8-tetrahydroquinolin-8-ylamino)ethyl]carbamate
CID 86621567
tert-butyl N-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethyl]-N-ethylcarbamate
CID 107245384
tert-butyl N-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethyl]-N-methylcarbamate
CID 107245083
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate
CID 69157433
tert-butyl N-[(E)-4-(cyclobutylamino)but-2-enyl]carbamate
CID 107253047
tert-butyl N-[[4-[(5,6,7,8-tetrahydroquinolin-7-ylamino)methyl]phenyl]methyl]carbamate
CID 68900505
tert-butyl N-[3-[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]carbamate
CID 141069479
N-but-3-ynyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine
CID 102773823
3-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)-N-propan-2-ylpropanamide
CID 102774214
5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentyl N-tert-butylcarbamate
CID 91500558
tert-butyl N-[2,2-dimethyl-3-[2-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzimidazol-1-yl]propyl]carbamate
CID 86619785
1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)-4-methoxy-2-methylbutan-2-ol
CID 106249742

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)but-2-enyl]carbamate (CID 107252998) is tert-butyl N-[(E)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)but-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C/CNC1CCc2cccnc21.
What is the InChIKey of tert-butyl N-[(E)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)but-2-enyl]carbamate?
The InChIKey is GCGQNNYDEUBCEN-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-17(2,3)22-16(21)20-11-5-4-10-18-14-9-8-13-7-6-12-19-15(13)14/h4-7,12,14,18H,8-11H2,1-3H3,(H,20,21)/b5-4+.
What are the key properties of tert-butyl N-[(E)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)but-2-enyl]carbamate?
tert-butyl N-[(E)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)but-2-enyl]carbamate has a molecular weight of 303.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)but-2-enyl]carbamate is sourced from PubChem (CID 107252998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).