benzyl N-[2-oxo-2-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]amino]ethyl]carbamate

C23H29N5O3 — CID 91818421

IUPACbenzyl N-[2-oxo-2-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]amino]ethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NC1CCN(c2cc3c(nn2)CCCC3)CC1
InChIInChI=1S/C23H29N5O3/c29-22(15-24-23(30)31-16-17-6-2-1-3-7-17)25-19-10-12-28(13-11-19)21-14-18-8-4-5-9-20(18)26-27-21/h1-3,6-7,14,19H,4-5,8-13,15-16H2,(H,24,30)(H,25,29)
InChIKeyXJIJIHOPWQNWQR-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.37
Rot. Bonds6

About benzyl N-[2-oxo-2-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]amino]ethyl]carbamate

benzyl N-[2-oxo-2-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]amino]ethyl]carbamate (PubChem CID 91818421) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is benzyl N-[2-oxo-2-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-oxo-2-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]amino]ethyl]carbamate
PubChem CID91818421
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Namebenzyl N-[2-oxo-2-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]amino]ethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NC1CCN(c2cc3c(nn2)CCCC3)CC1
InChIInChI=1S/C23H29N5O3/c29-22(15-24-23(30)31-16-17-6-2-1-3-7-17)25-19-10-12-28(13-11-19)21-14-18-8-4-5-9-20(18)26-27-21/h1-3,6-7,14,19H,4-5,8-13,15-16H2,(H,24,30)(H,25,29)
InChIKeyXJIJIHOPWQNWQR-UHFFFAOYSA-N
XLogP2.37
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[2-oxo-2-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]amino]ethyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-2-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]amino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-oxo-2-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]amino]ethyl]carbamate (CID 91818421) is benzyl N-[2-oxo-2-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-oxo-2-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-oxo-2-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]amino]ethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)NC1CCN(c2cc3c(nn2)CCCC3)CC1.
What is the InChIKey of benzyl N-[2-oxo-2-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]amino]ethyl]carbamate?
The InChIKey is XJIJIHOPWQNWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c29-22(15-24-23(30)31-16-17-6-2-1-3-7-17)25-19-10-12-28(13-11-19)21-14-18-8-4-5-9-20(18)26-27-21/h1-3,6-7,14,19H,4-5,8-13,15-16H2,(H,24,30)(H,25,29).
What are the key properties of benzyl N-[2-oxo-2-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]amino]ethyl]carbamate?
benzyl N-[2-oxo-2-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]amino]ethyl]carbamate has a molecular weight of 423.52 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-oxo-2-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 91818421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).