N-cycloheptyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethoxy]propanamide

C30H44N4O5 — CID 71091792

IUPACN-cycloheptyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethoxy]propanamide
SMILESCC1C=C(CCOCCC(=O)N(CCNCCc2ccc(O)c3c2OCC(=O)N3)C2CCCCCC2)N=CC1
InChIInChI=1S/C30H44N4O5/c1-22-10-15-32-24(20-22)12-18-38-19-13-28(37)34(25-6-4-2-3-5-7-25)17-16-31-14-11-23-8-9-26(35)29-30(23)39-21-27(36)33-29/h8-9,15,20,22,25,31,35H,2-7,10-14,16-19,21H2,1H3,(H,33,36)
InChIKeyLWGJLUJCQSRWDX-UHFFFAOYSA-N
MW540.71 g/mol
LogP4.20
Rot. Bonds13

About N-cycloheptyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethoxy]propanamide

N-cycloheptyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethoxy]propanamide (PubChem CID 71091792) has the molecular formula C30H44N4O5 and a molecular weight of 540.71 g/mol. Its IUPAC name is N-cycloheptyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethoxy]propanamide.

Molecular Properties

Compound NameN-cycloheptyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethoxy]propanamide
PubChem CID71091792
Molecular FormulaC30H44N4O5
Molecular Weight540.71 g/mol
Exact Mass540.33
IUPAC NameN-cycloheptyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethoxy]propanamide
SMILESCC1C=C(CCOCCC(=O)N(CCNCCc2ccc(O)c3c2OCC(=O)N3)C2CCCCCC2)N=CC1
InChIInChI=1S/C30H44N4O5/c1-22-10-15-32-24(20-22)12-18-38-19-13-28(37)34(25-6-4-2-3-5-7-25)17-16-31-14-11-23-8-9-26(35)29-30(23)39-21-27(36)33-29/h8-9,15,20,22,25,31,35H,2-7,10-14,16-19,21H2,1H3,(H,33,36)
InChIKeyLWGJLUJCQSRWDX-UHFFFAOYSA-N
XLogP4.20
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.71
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethoxy]propanamide?
The IUPAC name of N-cycloheptyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethoxy]propanamide (CID 71091792) is N-cycloheptyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethoxy]propanamide.
What is the SMILES notation for N-cycloheptyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethoxy]propanamide?
The canonical SMILES for N-cycloheptyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethoxy]propanamide is CC1C=C(CCOCCC(=O)N(CCNCCc2ccc(O)c3c2OCC(=O)N3)C2CCCCCC2)N=CC1.
What is the InChIKey of N-cycloheptyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethoxy]propanamide?
The InChIKey is LWGJLUJCQSRWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O5/c1-22-10-15-32-24(20-22)12-18-38-19-13-28(37)34(25-6-4-2-3-5-7-25)17-16-31-14-11-23-8-9-26(35)29-30(23)39-21-27(36)33-29/h8-9,15,20,22,25,31,35H,2-7,10-14,16-19,21H2,1H3,(H,33,36).
What are the key properties of N-cycloheptyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethoxy]propanamide?
N-cycloheptyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethoxy]propanamide has a molecular weight of 540.71 g/mol, XLogP of 4.20, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethoxy]propanamide is sourced from PubChem (CID 71091792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).