N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C26H34N4O3 — CID 46836588

IUPACN-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCN1CCN(Cc2cc(C3CCCC3)c(O)cc2NC(=O)C2CNc3ccccc3O2)CC1
InChIInChI=1S/C26H34N4O3/c1-29-10-12-30(13-11-29)17-19-14-20(18-6-2-3-7-18)23(31)15-22(19)28-26(32)25-16-27-21-8-4-5-9-24(21)33-25/h4-5,8-9,14-15,18,25,27,31H,2-3,6-7,10-13,16-17H2,1H3,(H,28,32)
InChIKeyFTANQRLZVCBCAM-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.61
Rot. Bonds5

About N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 46836588) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID46836588
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC NameN-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCN1CCN(Cc2cc(C3CCCC3)c(O)cc2NC(=O)C2CNc3ccccc3O2)CC1
InChIInChI=1S/C26H34N4O3/c1-29-10-12-30(13-11-29)17-19-14-20(18-6-2-3-7-18)23(31)15-22(19)28-26(32)25-16-27-21-8-4-5-9-24(21)33-25/h4-5,8-9,14-15,18,25,27,31H,2-3,6-7,10-13,16-17H2,1H3,(H,28,32)
InChIKeyFTANQRLZVCBCAM-UHFFFAOYSA-N
XLogP3.61
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide 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 N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 46836588) is N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is CN1CCN(Cc2cc(C3CCCC3)c(O)cc2NC(=O)C2CNc3ccccc3O2)CC1.
What is the InChIKey of N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is FTANQRLZVCBCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-29-10-12-30(13-11-29)17-19-14-20(18-6-2-3-7-18)23(31)15-22(19)28-26(32)25-16-27-21-8-4-5-9-24(21)33-25/h4-5,8-9,14-15,18,25,27,31H,2-3,6-7,10-13,16-17H2,1H3,(H,28,32).
What are the key properties of N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46836588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).