N-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-oxo-1,6-naphthyridine-8-carboxamide

C26H27N5O3 — CID 162772225

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-oxo-1,6-naphthyridine-8-carboxamide
SMILESCn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c4ncccc4c3=O)cc2)cn1
InChIInChI=1S/C26H27N5O3/c1-30-15-19(13-28-30)18-10-8-17(9-11-18)14-31-16-21(24-20(26(31)34)5-4-12-27-24)25(33)29-22-6-2-3-7-23(22)32/h4-5,8-13,15-16,22-23,32H,2-3,6-7,14H2,1H3,(H,29,33)/t22-,23-/m0/s1
InChIKeyHLNOTMDCXNRFTF-GOTSBHOMSA-N
MW457.53 g/mol
LogP2.88
Rot. Bonds5

About N-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-oxo-1,6-naphthyridine-8-carboxamide

N-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-oxo-1,6-naphthyridine-8-carboxamide (PubChem CID 162772225) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-oxo-1,6-naphthyridine-8-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-oxo-1,6-naphthyridine-8-carboxamide
PubChem CID162772225
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-oxo-1,6-naphthyridine-8-carboxamide
SMILESCn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c4ncccc4c3=O)cc2)cn1
InChIInChI=1S/C26H27N5O3/c1-30-15-19(13-28-30)18-10-8-17(9-11-18)14-31-16-21(24-20(26(31)34)5-4-12-27-24)25(33)29-22-6-2-3-7-23(22)32/h4-5,8-13,15-16,22-23,32H,2-3,6-7,14H2,1H3,(H,29,33)/t22-,23-/m0/s1
InChIKeyHLNOTMDCXNRFTF-GOTSBHOMSA-N
XLogP2.88
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-oxo-1,6-naphthyridine-8-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-oxo-1,6-naphthyridine-8-carboxamide (CID 162772225) is N-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-oxo-1,6-naphthyridine-8-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-oxo-1,6-naphthyridine-8-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-oxo-1,6-naphthyridine-8-carboxamide is Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c4ncccc4c3=O)cc2)cn1.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-oxo-1,6-naphthyridine-8-carboxamide?
The InChIKey is HLNOTMDCXNRFTF-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-30-15-19(13-28-30)18-10-8-17(9-11-18)14-31-16-21(24-20(26(31)34)5-4-12-27-24)25(33)29-22-6-2-3-7-23(22)32/h4-5,8-13,15-16,22-23,32H,2-3,6-7,14H2,1H3,(H,29,33)/t22-,23-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-oxo-1,6-naphthyridine-8-carboxamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-oxo-1,6-naphthyridine-8-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-oxo-1,6-naphthyridine-8-carboxamide is sourced from PubChem (CID 162772225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).