4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-6-[(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)methyl]pyridine-3-carboxamide

C27H32N4O3 — CID 58440359

IUPAC4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-6-[(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)methyl]pyridine-3-carboxamide
SMILESCN1C(=O)CCc2ccc(Cc3cc(NC4[C@@H]5CC6C[C@H]4CC(O)(C6)C5)c(C(N)=O)cn3)cc21
InChIInChI=1S/C27H32N4O3/c1-31-23-9-15(2-3-17(23)4-5-24(31)32)8-20-10-22(21(14-29-20)26(28)33)30-25-18-6-16-7-19(25)13-27(34,11-16)12-18/h2-3,9-10,14,16,18-19,25,34H,4-8,11-13H2,1H3,(H2,28,33)(H,29,30)/t16?,18-,19+,25?,27?
InChIKeyMZDHBWGGCHRFBO-KIXOHWJCSA-N
MW460.58 g/mol
LogP3.03
Rot. Bonds5

About 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-6-[(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)methyl]pyridine-3-carboxamide

4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-6-[(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)methyl]pyridine-3-carboxamide (PubChem CID 58440359) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-6-[(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-6-[(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)methyl]pyridine-3-carboxamide
PubChem CID58440359
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-6-[(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)methyl]pyridine-3-carboxamide
SMILESCN1C(=O)CCc2ccc(Cc3cc(NC4[C@@H]5CC6C[C@H]4CC(O)(C6)C5)c(C(N)=O)cn3)cc21
InChIInChI=1S/C27H32N4O3/c1-31-23-9-15(2-3-17(23)4-5-24(31)32)8-20-10-22(21(14-29-20)26(28)33)30-25-18-6-16-7-19(25)13-27(34,11-16)12-18/h2-3,9-10,14,16,18-19,25,34H,4-8,11-13H2,1H3,(H2,28,33)(H,29,30)/t16?,18-,19+,25?,27?
InChIKeyMZDHBWGGCHRFBO-KIXOHWJCSA-N
XLogP3.03
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-6-[(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-6-[(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)methyl]pyridine-3-carboxamide (CID 58440359) is 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-6-[(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-6-[(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-6-[(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)methyl]pyridine-3-carboxamide is CN1C(=O)CCc2ccc(Cc3cc(NC4[C@@H]5CC6C[C@H]4CC(O)(C6)C5)c(C(N)=O)cn3)cc21.
What is the InChIKey of 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-6-[(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)methyl]pyridine-3-carboxamide?
The InChIKey is MZDHBWGGCHRFBO-KIXOHWJCSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-31-23-9-15(2-3-17(23)4-5-24(31)32)8-20-10-22(21(14-29-20)26(28)33)30-25-18-6-16-7-19(25)13-27(34,11-16)12-18/h2-3,9-10,14,16,18-19,25,34H,4-8,11-13H2,1H3,(H2,28,33)(H,29,30)/t16?,18-,19+,25?,27?.
What are the key properties of 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-6-[(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)methyl]pyridine-3-carboxamide?
4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-6-[(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)methyl]pyridine-3-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-6-[(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 58440359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).