benzyl N-[5-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]pentyl]carbamate

C35H41ClN4O5 — CID 24803988

IUPACbenzyl N-[5-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]pentyl]carbamate
SMILESO=C(NCCCCCNC(=O)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1)OCc1ccccc1
InChIInChI=1S/C35H41ClN4O5/c36-28-13-14-29(27-15-19-39(20-16-27)21-22-40-31-11-5-6-12-32(31)44-25-33(40)41)30(23-28)34(42)37-17-7-2-8-18-38-35(43)45-24-26-9-3-1-4-10-26/h1,3-6,9-14,23,27H,2,7-8,15-22,24-25H2,(H,37,42)(H,38,43)
InChIKeySFYVKMPZTXJXCM-UHFFFAOYSA-N
MW633.19 g/mol
LogP5.77
Rot. Bonds13

About benzyl N-[5-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]pentyl]carbamate

benzyl N-[5-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]pentyl]carbamate (PubChem CID 24803988) has the molecular formula C35H41ClN4O5 and a molecular weight of 633.19 g/mol. Its IUPAC name is benzyl N-[5-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]pentyl]carbamate
PubChem CID24803988
Molecular FormulaC35H41ClN4O5
Molecular Weight633.19 g/mol
Exact Mass632.28
IUPAC Namebenzyl N-[5-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]pentyl]carbamate
SMILESO=C(NCCCCCNC(=O)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1)OCc1ccccc1
InChIInChI=1S/C35H41ClN4O5/c36-28-13-14-29(27-15-19-39(20-16-27)21-22-40-31-11-5-6-12-32(31)44-25-33(40)41)30(23-28)34(42)37-17-7-2-8-18-38-35(43)45-24-26-9-3-1-4-10-26/h1,3-6,9-14,23,27H,2,7-8,15-22,24-25H2,(H,37,42)(H,38,43)
InChIKeySFYVKMPZTXJXCM-UHFFFAOYSA-N
XLogP5.77
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.19
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]pentyl]carbamate?
The IUPAC name of benzyl N-[5-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]pentyl]carbamate (CID 24803988) is benzyl N-[5-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]pentyl]carbamate.
What is the SMILES notation for benzyl N-[5-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]pentyl]carbamate?
The canonical SMILES for benzyl N-[5-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]pentyl]carbamate is O=C(NCCCCCNC(=O)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[5-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]pentyl]carbamate?
The InChIKey is SFYVKMPZTXJXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClN4O5/c36-28-13-14-29(27-15-19-39(20-16-27)21-22-40-31-11-5-6-12-32(31)44-25-33(40)41)30(23-28)34(42)37-17-7-2-8-18-38-35(43)45-24-26-9-3-1-4-10-26/h1,3-6,9-14,23,27H,2,7-8,15-22,24-25H2,(H,37,42)(H,38,43).
What are the key properties of benzyl N-[5-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]pentyl]carbamate?
benzyl N-[5-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]pentyl]carbamate has a molecular weight of 633.19 g/mol, XLogP of 5.77, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]pentyl]carbamate is sourced from PubChem (CID 24803988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).