N-(1-adamantylmethyl)-3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide

C30H42N4O4 — CID 24994271

IUPACN-(1-adamantylmethyl)-3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide
SMILESO=C(CCN1CCC(NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H42N4O4/c35-25-3-1-23(24-2-4-28(38)33-29(24)25)26(36)17-31-22-5-8-34(9-6-22)10-7-27(37)32-18-30-14-19-11-20(15-30)13-21(12-19)16-30/h1-4,19-22,26,31,35-36H,5-18H2,(H,32,37)(H,33,38)/t19?,20?,21?,26-,30?/m0/s1
InChIKeyPVFIORMBSKSDFF-FTIBLKPPSA-N
MW522.69 g/mol
LogP3.04
Rot. Bonds9

About N-(1-adamantylmethyl)-3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide

N-(1-adamantylmethyl)-3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide (PubChem CID 24994271) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide
PubChem CID24994271
Molecular FormulaC30H42N4O4
Molecular Weight522.69 g/mol
Exact Mass522.32
IUPAC NameN-(1-adamantylmethyl)-3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide
SMILESO=C(CCN1CCC(NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H42N4O4/c35-25-3-1-23(24-2-4-28(38)33-29(24)25)26(36)17-31-22-5-8-34(9-6-22)10-7-27(37)32-18-30-14-19-11-20(15-30)13-21(12-19)16-30/h1-4,19-22,26,31,35-36H,5-18H2,(H,32,37)(H,33,38)/t19?,20?,21?,26-,30?/m0/s1
InChIKeyPVFIORMBSKSDFF-FTIBLKPPSA-N
XLogP3.04
TPSA117.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide?
The IUPAC name of N-(1-adamantylmethyl)-3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide (CID 24994271) is N-(1-adamantylmethyl)-3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide.
What is the SMILES notation for N-(1-adamantylmethyl)-3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide?
The canonical SMILES for N-(1-adamantylmethyl)-3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide is O=C(CCN1CCC(NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide?
The InChIKey is PVFIORMBSKSDFF-FTIBLKPPSA-N. The full InChI is InChI=1S/C30H42N4O4/c35-25-3-1-23(24-2-4-28(38)33-29(24)25)26(36)17-31-22-5-8-34(9-6-22)10-7-27(37)32-18-30-14-19-11-20(15-30)13-21(12-19)16-30/h1-4,19-22,26,31,35-36H,5-18H2,(H,32,37)(H,33,38)/t19?,20?,21?,26-,30?/m0/s1.
What are the key properties of N-(1-adamantylmethyl)-3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide?
N-(1-adamantylmethyl)-3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide has a molecular weight of 522.69 g/mol, XLogP of 3.04, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide is sourced from PubChem (CID 24994271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).