N-[(1-benzoylpiperidin-4-yl)methyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide

C35H39ClN4O4 — CID 24804325

IUPACN-[(1-benzoylpiperidin-4-yl)methyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
SMILESO=C(NCC1CCN(C(=O)c2ccccc2)CC1)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
InChIInChI=1S/C35H39ClN4O4/c36-28-10-11-29(26-14-16-38(17-15-26)20-21-40-31-8-4-5-9-32(31)44-24-33(40)41)30(22-28)34(42)37-23-25-12-18-39(19-13-25)35(43)27-6-2-1-3-7-27/h1-11,22,25-26H,12-21,23-24H2,(H,37,42)
InChIKeyOWZXHVOZRYMMLN-UHFFFAOYSA-N
MW615.17 g/mol
LogP5.23
Rot. Bonds8

About N-[(1-benzoylpiperidin-4-yl)methyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide

N-[(1-benzoylpiperidin-4-yl)methyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide (PubChem CID 24804325) has the molecular formula C35H39ClN4O4 and a molecular weight of 615.17 g/mol. Its IUPAC name is N-[(1-benzoylpiperidin-4-yl)methyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1-benzoylpiperidin-4-yl)methyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
PubChem CID24804325
Molecular FormulaC35H39ClN4O4
Molecular Weight615.17 g/mol
Exact Mass614.27
IUPAC NameN-[(1-benzoylpiperidin-4-yl)methyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
SMILESO=C(NCC1CCN(C(=O)c2ccccc2)CC1)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
InChIInChI=1S/C35H39ClN4O4/c36-28-10-11-29(26-14-16-38(17-15-26)20-21-40-31-8-4-5-9-32(31)44-24-33(40)41)30(22-28)34(42)37-23-25-12-18-39(19-13-25)35(43)27-6-2-1-3-7-27/h1-11,22,25-26H,12-21,23-24H2,(H,37,42)
InChIKeyOWZXHVOZRYMMLN-UHFFFAOYSA-N
XLogP5.23
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.17
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzoylpiperidin-4-yl)methyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?
The IUPAC name of N-[(1-benzoylpiperidin-4-yl)methyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide (CID 24804325) is N-[(1-benzoylpiperidin-4-yl)methyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[(1-benzoylpiperidin-4-yl)methyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[(1-benzoylpiperidin-4-yl)methyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide is O=C(NCC1CCN(C(=O)c2ccccc2)CC1)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1.
What is the InChIKey of N-[(1-benzoylpiperidin-4-yl)methyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?
The InChIKey is OWZXHVOZRYMMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN4O4/c36-28-10-11-29(26-14-16-38(17-15-26)20-21-40-31-8-4-5-9-32(31)44-24-33(40)41)30(22-28)34(42)37-23-25-12-18-39(19-13-25)35(43)27-6-2-1-3-7-27/h1-11,22,25-26H,12-21,23-24H2,(H,37,42).
What are the key properties of N-[(1-benzoylpiperidin-4-yl)methyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?
N-[(1-benzoylpiperidin-4-yl)methyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide has a molecular weight of 615.17 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzoylpiperidin-4-yl)methyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 24804325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).