N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide

C26H29ClN4O5 — CID 71766532

IUPACN-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCN(CC1(CO)CCOCC1)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21
InChIInChI=1S/C26H29ClN4O5/c1-30(16-26(17-32)8-11-36-12-9-26)22(33)15-31-23-19(3-2-10-28-23)13-21(25(31)35)24(34)29-14-18-4-6-20(27)7-5-18/h2-7,10,13,32H,8-9,11-12,14-17H2,1H3,(H,29,34)
InChIKeySPWQDIFYKQFAHK-UHFFFAOYSA-N
MW512.99 g/mol
LogP2.23
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide

N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 71766532) has the molecular formula C26H29ClN4O5 and a molecular weight of 512.99 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID71766532
Molecular FormulaC26H29ClN4O5
Molecular Weight512.99 g/mol
Exact Mass512.18
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCN(CC1(CO)CCOCC1)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21
InChIInChI=1S/C26H29ClN4O5/c1-30(16-26(17-32)8-11-36-12-9-26)22(33)15-31-23-19(3-2-10-28-23)13-21(25(31)35)24(34)29-14-18-4-6-20(27)7-5-18/h2-7,10,13,32H,8-9,11-12,14-17H2,1H3,(H,29,34)
InChIKeySPWQDIFYKQFAHK-UHFFFAOYSA-N
XLogP2.23
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.99
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide (CID 71766532) is N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide is CN(CC1(CO)CCOCC1)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is SPWQDIFYKQFAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O5/c1-30(16-26(17-32)8-11-36-12-9-26)22(33)15-31-23-19(3-2-10-28-23)13-21(25(31)35)24(34)29-14-18-4-6-20(27)7-5-18/h2-7,10,13,32H,8-9,11-12,14-17H2,1H3,(H,29,34).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 512.99 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 71766532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).