3-[3-(3-carbamimidoylphenyl)-2-oxoquinolin-1-yl]-N-[[(2R,6S)-2,6-dimethylpiperidin-2-yl]methyl]propanamide

C27H33N5O2 — CID 70063321

IUPAC3-[3-(3-carbamimidoylphenyl)-2-oxoquinolin-1-yl]-N-[[(2R,6S)-2,6-dimethylpiperidin-2-yl]methyl]propanamide
SMILES[H]/N=C(\N)c1cccc(-c2cc3ccccc3n(CCC(=O)NC[C@@]3(C)CCC[C@H](C)N3)c2=O)c1
InChIInChI=1S/C27H33N5O2/c1-18-7-6-13-27(2,31-18)17-30-24(33)12-14-32-23-11-4-3-8-20(23)16-22(26(32)34)19-9-5-10-21(15-19)25(28)29/h3-5,8-11,15-16,18,31H,6-7,12-14,17H2,1-2H3,(H3,28,29)(H,30,33)/t18-,27+/m0/s1
InChIKeyPQSGBKMSIKKRRZ-XRHLQHRESA-N
MW459.59 g/mol
LogP3.38
Rot. Bonds7

About 3-[3-(3-carbamimidoylphenyl)-2-oxoquinolin-1-yl]-N-[[(2R,6S)-2,6-dimethylpiperidin-2-yl]methyl]propanamide

3-[3-(3-carbamimidoylphenyl)-2-oxoquinolin-1-yl]-N-[[(2R,6S)-2,6-dimethylpiperidin-2-yl]methyl]propanamide (PubChem CID 70063321) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-[3-(3-carbamimidoylphenyl)-2-oxoquinolin-1-yl]-N-[[(2R,6S)-2,6-dimethylpiperidin-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-[3-(3-carbamimidoylphenyl)-2-oxoquinolin-1-yl]-N-[[(2R,6S)-2,6-dimethylpiperidin-2-yl]methyl]propanamide
PubChem CID70063321
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name3-[3-(3-carbamimidoylphenyl)-2-oxoquinolin-1-yl]-N-[[(2R,6S)-2,6-dimethylpiperidin-2-yl]methyl]propanamide
SMILES[H]/N=C(\N)c1cccc(-c2cc3ccccc3n(CCC(=O)NC[C@@]3(C)CCC[C@H](C)N3)c2=O)c1
InChIInChI=1S/C27H33N5O2/c1-18-7-6-13-27(2,31-18)17-30-24(33)12-14-32-23-11-4-3-8-20(23)16-22(26(32)34)19-9-5-10-21(15-19)25(28)29/h3-5,8-11,15-16,18,31H,6-7,12-14,17H2,1-2H3,(H3,28,29)(H,30,33)/t18-,27+/m0/s1
InChIKeyPQSGBKMSIKKRRZ-XRHLQHRESA-N
XLogP3.38
TPSA113.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-carbamimidoylphenyl)-2-oxoquinolin-1-yl]-N-[[(2R,6S)-2,6-dimethylpiperidin-2-yl]methyl]propanamide?
The IUPAC name of 3-[3-(3-carbamimidoylphenyl)-2-oxoquinolin-1-yl]-N-[[(2R,6S)-2,6-dimethylpiperidin-2-yl]methyl]propanamide (CID 70063321) is 3-[3-(3-carbamimidoylphenyl)-2-oxoquinolin-1-yl]-N-[[(2R,6S)-2,6-dimethylpiperidin-2-yl]methyl]propanamide.
What is the SMILES notation for 3-[3-(3-carbamimidoylphenyl)-2-oxoquinolin-1-yl]-N-[[(2R,6S)-2,6-dimethylpiperidin-2-yl]methyl]propanamide?
The canonical SMILES for 3-[3-(3-carbamimidoylphenyl)-2-oxoquinolin-1-yl]-N-[[(2R,6S)-2,6-dimethylpiperidin-2-yl]methyl]propanamide is [H]/N=C(\N)c1cccc(-c2cc3ccccc3n(CCC(=O)NC[C@@]3(C)CCC[C@H](C)N3)c2=O)c1.
What is the InChIKey of 3-[3-(3-carbamimidoylphenyl)-2-oxoquinolin-1-yl]-N-[[(2R,6S)-2,6-dimethylpiperidin-2-yl]methyl]propanamide?
The InChIKey is PQSGBKMSIKKRRZ-XRHLQHRESA-N. The full InChI is InChI=1S/C27H33N5O2/c1-18-7-6-13-27(2,31-18)17-30-24(33)12-14-32-23-11-4-3-8-20(23)16-22(26(32)34)19-9-5-10-21(15-19)25(28)29/h3-5,8-11,15-16,18,31H,6-7,12-14,17H2,1-2H3,(H3,28,29)(H,30,33)/t18-,27+/m0/s1.
What are the key properties of 3-[3-(3-carbamimidoylphenyl)-2-oxoquinolin-1-yl]-N-[[(2R,6S)-2,6-dimethylpiperidin-2-yl]methyl]propanamide?
3-[3-(3-carbamimidoylphenyl)-2-oxoquinolin-1-yl]-N-[[(2R,6S)-2,6-dimethylpiperidin-2-yl]methyl]propanamide has a molecular weight of 459.59 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-carbamimidoylphenyl)-2-oxoquinolin-1-yl]-N-[[(2R,6S)-2,6-dimethylpiperidin-2-yl]methyl]propanamide is sourced from PubChem (CID 70063321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).