N-[(2S)-1,8-dioxo-1-(pyridin-3-ylamino)nonan-2-yl]-1-methylpiperidine-2-carboxamide

C21H32N4O3 — CID 69323674

IUPACN-[(2S)-1,8-dioxo-1-(pyridin-3-ylamino)nonan-2-yl]-1-methylpiperidine-2-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)C1CCCCN1C)C(=O)Nc1cccnc1
InChIInChI=1S/C21H32N4O3/c1-16(26)9-4-3-5-11-18(20(27)23-17-10-8-13-22-15-17)24-21(28)19-12-6-7-14-25(19)2/h8,10,13,15,18-19H,3-7,9,11-12,14H2,1-2H3,(H,23,27)(H,24,28)/t18-,19?/m0/s1
InChIKeyBLTNEOUGDQZKNY-OYKVQYDMSA-N
MW388.51 g/mol
LogP2.53
Rot. Bonds10

About N-[(2S)-1,8-dioxo-1-(pyridin-3-ylamino)nonan-2-yl]-1-methylpiperidine-2-carboxamide

N-[(2S)-1,8-dioxo-1-(pyridin-3-ylamino)nonan-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 69323674) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[(2S)-1,8-dioxo-1-(pyridin-3-ylamino)nonan-2-yl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,8-dioxo-1-(pyridin-3-ylamino)nonan-2-yl]-1-methylpiperidine-2-carboxamide
PubChem CID69323674
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC NameN-[(2S)-1,8-dioxo-1-(pyridin-3-ylamino)nonan-2-yl]-1-methylpiperidine-2-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)C1CCCCN1C)C(=O)Nc1cccnc1
InChIInChI=1S/C21H32N4O3/c1-16(26)9-4-3-5-11-18(20(27)23-17-10-8-13-22-15-17)24-21(28)19-12-6-7-14-25(19)2/h8,10,13,15,18-19H,3-7,9,11-12,14H2,1-2H3,(H,23,27)(H,24,28)/t18-,19?/m0/s1
InChIKeyBLTNEOUGDQZKNY-OYKVQYDMSA-N
XLogP2.53
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,8-dioxo-1-(pyridin-3-ylamino)nonan-2-yl]-1-methylpiperidine-2-carboxamide?
The IUPAC name of N-[(2S)-1,8-dioxo-1-(pyridin-3-ylamino)nonan-2-yl]-1-methylpiperidine-2-carboxamide (CID 69323674) is N-[(2S)-1,8-dioxo-1-(pyridin-3-ylamino)nonan-2-yl]-1-methylpiperidine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1,8-dioxo-1-(pyridin-3-ylamino)nonan-2-yl]-1-methylpiperidine-2-carboxamide?
The canonical SMILES for N-[(2S)-1,8-dioxo-1-(pyridin-3-ylamino)nonan-2-yl]-1-methylpiperidine-2-carboxamide is CC(=O)CCCCC[C@H](NC(=O)C1CCCCN1C)C(=O)Nc1cccnc1.
What is the InChIKey of N-[(2S)-1,8-dioxo-1-(pyridin-3-ylamino)nonan-2-yl]-1-methylpiperidine-2-carboxamide?
The InChIKey is BLTNEOUGDQZKNY-OYKVQYDMSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-16(26)9-4-3-5-11-18(20(27)23-17-10-8-13-22-15-17)24-21(28)19-12-6-7-14-25(19)2/h8,10,13,15,18-19H,3-7,9,11-12,14H2,1-2H3,(H,23,27)(H,24,28)/t18-,19?/m0/s1.
What are the key properties of N-[(2S)-1,8-dioxo-1-(pyridin-3-ylamino)nonan-2-yl]-1-methylpiperidine-2-carboxamide?
N-[(2S)-1,8-dioxo-1-(pyridin-3-ylamino)nonan-2-yl]-1-methylpiperidine-2-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,8-dioxo-1-(pyridin-3-ylamino)nonan-2-yl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 69323674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).