N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide

C26H31N5O3 — CID 118646830

IUPACN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc3ccc(C4CCOCC4)cc3n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C26H31N5O3/c1-16-14-31(15-20(27)25(16)32)24-6-9-28-13-23(24)30-26(33)21-5-4-18-2-3-19(12-22(18)29-21)17-7-10-34-11-8-17/h2-6,9,12-13,16-17,20,25,32H,7-8,10-11,14-15,27H2,1H3,(H,30,33)/t16-,20+,25+/m0/s1
InChIKeyZCIAXCLJCAUHGJ-CQSIOLINSA-N
MW461.57 g/mol
LogP2.92
Rot. Bonds4

About N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide

N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide (PubChem CID 118646830) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide
PubChem CID118646830
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc3ccc(C4CCOCC4)cc3n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C26H31N5O3/c1-16-14-31(15-20(27)25(16)32)24-6-9-28-13-23(24)30-26(33)21-5-4-18-2-3-19(12-22(18)29-21)17-7-10-34-11-8-17/h2-6,9,12-13,16-17,20,25,32H,7-8,10-11,14-15,27H2,1H3,(H,30,33)/t16-,20+,25+/m0/s1
InChIKeyZCIAXCLJCAUHGJ-CQSIOLINSA-N
XLogP2.92
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide?
The IUPAC name of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide (CID 118646830) is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide.
What is the SMILES notation for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide?
The canonical SMILES for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide is C[C@H]1CN(c2ccncc2NC(=O)c2ccc3ccc(C4CCOCC4)cc3n2)C[C@@H](N)[C@@H]1O.
What is the InChIKey of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide?
The InChIKey is ZCIAXCLJCAUHGJ-CQSIOLINSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-16-14-31(15-20(27)25(16)32)24-6-9-28-13-23(24)30-26(33)21-5-4-18-2-3-19(12-22(18)29-21)17-7-10-34-11-8-17/h2-6,9,12-13,16-17,20,25,32H,7-8,10-11,14-15,27H2,1H3,(H,30,33)/t16-,20+,25+/m0/s1.
What are the key properties of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide?
N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide is sourced from PubChem (CID 118646830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).