6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperazin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C26H31N5O3 — CID 59394966

IUPAC6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperazin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESN#Cc1ccc2c(c1)NCC(C(=O)Nc1cc(O)c(C3CCCC3)cc1CN1CCNCC1)O2
InChIInChI=1S/C26H31N5O3/c27-14-17-5-6-24-22(11-17)29-15-25(34-24)26(33)30-21-13-23(32)20(18-3-1-2-4-18)12-19(21)16-31-9-7-28-8-10-31/h5-6,11-13,18,25,28-29,32H,1-4,7-10,15-16H2,(H,30,33)
InChIKeyDUKWQAOORFCBPS-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.14
Rot. Bonds5

About 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperazin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperazin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 59394966) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperazin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperazin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID59394966
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperazin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESN#Cc1ccc2c(c1)NCC(C(=O)Nc1cc(O)c(C3CCCC3)cc1CN1CCNCC1)O2
InChIInChI=1S/C26H31N5O3/c27-14-17-5-6-24-22(11-17)29-15-25(34-24)26(33)30-21-13-23(32)20(18-3-1-2-4-18)12-19(21)16-31-9-7-28-8-10-31/h5-6,11-13,18,25,28-29,32H,1-4,7-10,15-16H2,(H,30,33)
InChIKeyDUKWQAOORFCBPS-UHFFFAOYSA-N
XLogP3.14
TPSA109.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperazin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperazin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 59394966) is 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperazin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperazin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperazin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is N#Cc1ccc2c(c1)NCC(C(=O)Nc1cc(O)c(C3CCCC3)cc1CN1CCNCC1)O2.
What is the InChIKey of 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperazin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is DUKWQAOORFCBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c27-14-17-5-6-24-22(11-17)29-15-25(34-24)26(33)30-21-13-23(32)20(18-3-1-2-4-18)12-19(21)16-31-9-7-28-8-10-31/h5-6,11-13,18,25,28-29,32H,1-4,7-10,15-16H2,(H,30,33).
What are the key properties of 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperazin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperazin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 3.14, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(piperazin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 59394966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).