N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[6-(oxan-4-yloxy)-3-pyridinyl]quinoline-2-carboxamide

C31H34N6O4 — CID 118646895

IUPACN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[6-(oxan-4-yloxy)-3-pyridinyl]quinoline-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc3ccc(-c4ccc(OC5CCOCC5)nc4)cc3n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C31H34N6O4/c1-19-17-37(18-24(32)30(19)38)28-8-11-33-16-27(28)36-31(39)25-6-4-20-2-3-21(14-26(20)35-25)22-5-7-29(34-15-22)41-23-9-12-40-13-10-23/h2-8,11,14-16,19,23-24,30,38H,9-10,12-13,17-18,32H2,1H3,(H,36,39)/t19-,24+,30+/m0/s1
InChIKeyFVDXXGAMBMUVDR-IAFMXWEJSA-N
MW554.65 g/mol
LogP3.65
Rot. Bonds6

About N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[6-(oxan-4-yloxy)-3-pyridinyl]quinoline-2-carboxamide

N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[6-(oxan-4-yloxy)-3-pyridinyl]quinoline-2-carboxamide (PubChem CID 118646895) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[6-(oxan-4-yloxy)-3-pyridinyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[6-(oxan-4-yloxy)-3-pyridinyl]quinoline-2-carboxamide
PubChem CID118646895
Molecular FormulaC31H34N6O4
Molecular Weight554.65 g/mol
Exact Mass554.26
IUPAC NameN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[6-(oxan-4-yloxy)-3-pyridinyl]quinoline-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc3ccc(-c4ccc(OC5CCOCC5)nc4)cc3n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C31H34N6O4/c1-19-17-37(18-24(32)30(19)38)28-8-11-33-16-27(28)36-31(39)25-6-4-20-2-3-21(14-26(20)35-25)22-5-7-29(34-15-22)41-23-9-12-40-13-10-23/h2-8,11,14-16,19,23-24,30,38H,9-10,12-13,17-18,32H2,1H3,(H,36,39)/t19-,24+,30+/m0/s1
InChIKeyFVDXXGAMBMUVDR-IAFMXWEJSA-N
XLogP3.65
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-[6-(oxan-4-yloxy)-3-pyridinyl]quinoline-2-carboxamide?
The IUPAC name of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[6-(oxan-4-yloxy)-3-pyridinyl]quinoline-2-carboxamide (CID 118646895) is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[6-(oxan-4-yloxy)-3-pyridinyl]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-[6-(oxan-4-yloxy)-3-pyridinyl]quinoline-2-carboxamide?
The canonical SMILES for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[6-(oxan-4-yloxy)-3-pyridinyl]quinoline-2-carboxamide is C[C@H]1CN(c2ccncc2NC(=O)c2ccc3ccc(-c4ccc(OC5CCOCC5)nc4)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-[6-(oxan-4-yloxy)-3-pyridinyl]quinoline-2-carboxamide?
The InChIKey is FVDXXGAMBMUVDR-IAFMXWEJSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-19-17-37(18-24(32)30(19)38)28-8-11-33-16-27(28)36-31(39)25-6-4-20-2-3-21(14-26(20)35-25)22-5-7-29(34-15-22)41-23-9-12-40-13-10-23/h2-8,11,14-16,19,23-24,30,38H,9-10,12-13,17-18,32H2,1H3,(H,36,39)/t19-,24+,30+/m0/s1.
What are the key properties of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[6-(oxan-4-yloxy)-3-pyridinyl]quinoline-2-carboxamide?
N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[6-(oxan-4-yloxy)-3-pyridinyl]quinoline-2-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-[6-(oxan-4-yloxy)-3-pyridinyl]quinoline-2-carboxamide is sourced from PubChem (CID 118646895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).