methyl N-[4-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]phenyl]carbamate

C24H33N3O4 — CID 58656254

IUPACmethyl N-[4-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(N2CCC[C@H](NC(=O)C34CC5CC(C3)C(O)C(C5)C4)C2)cc1
InChIInChI=1S/C24H33N3O4/c1-31-23(30)26-18-4-6-20(7-5-18)27-8-2-3-19(14-27)25-22(29)24-11-15-9-16(12-24)21(28)17(10-15)13-24/h4-7,15-17,19,21,28H,2-3,8-14H2,1H3,(H,25,29)(H,26,30)/t15?,16?,17?,19-,21?,24?/m0/s1
InChIKeyASPRAOKCQDKCPH-UJWOUVLOSA-N
MW427.55 g/mol
LogP3.14
Rot. Bonds4

About methyl N-[4-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]phenyl]carbamate

methyl N-[4-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]phenyl]carbamate (PubChem CID 58656254) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is methyl N-[4-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]phenyl]carbamate
PubChem CID58656254
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Namemethyl N-[4-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(N2CCC[C@H](NC(=O)C34CC5CC(C3)C(O)C(C5)C4)C2)cc1
InChIInChI=1S/C24H33N3O4/c1-31-23(30)26-18-4-6-20(7-5-18)27-8-2-3-19(14-27)25-22(29)24-11-15-9-16(12-24)21(28)17(10-15)13-24/h4-7,15-17,19,21,28H,2-3,8-14H2,1H3,(H,25,29)(H,26,30)/t15?,16?,17?,19-,21?,24?/m0/s1
InChIKeyASPRAOKCQDKCPH-UJWOUVLOSA-N
XLogP3.14
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]pyridine-3-carboxylate
CID 58656228
N-[1-[5-(4-chlorophenyl)-2-pyridinyl]piperidin-3-yl]-4-hydroxyadamantane-1-carboxamide
CID 68876315
N-[1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-3-yl]-4-hydroxyadamantane-1-carboxamide
CID 69184886
(3R)-4-hydroxy-N-[(3S)-1-(3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)piperidin-3-yl]adamantane-1-carboxamide
CID 71198037
methyl N-[4-(4-piperidin-1-ylanilino)phenyl]carbamate
CID 112988794
tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate
CID 124678829
methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 90090878
4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid
CID 57475024
N-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]adamantane-1-carboxamide
CID 147857261
N-cyclohexyl-4-(methylamino)adamantane-1-carboxamide
CID 144523078
N-[4-(3-methyl-2-oxo-1,3-diazinan-1-yl)phenyl]adamantane-1-carboxamide
CID 110666871
[(3R)-1-phenylpiperidin-3-yl]carbamic acid
CID 89499357

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]phenyl]carbamate (CID 58656254) is methyl N-[4-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]phenyl]carbamate is COC(=O)Nc1ccc(N2CCC[C@H](NC(=O)C34CC5CC(C3)C(O)C(C5)C4)C2)cc1.
What is the InChIKey of methyl N-[4-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]phenyl]carbamate?
The InChIKey is ASPRAOKCQDKCPH-UJWOUVLOSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-31-23(30)26-18-4-6-20(7-5-18)27-8-2-3-19(14-27)25-22(29)24-11-15-9-16(12-24)21(28)17(10-15)13-24/h4-7,15-17,19,21,28H,2-3,8-14H2,1H3,(H,25,29)(H,26,30)/t15?,16?,17?,19-,21?,24?/m0/s1.
What are the key properties of methyl N-[4-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]phenyl]carbamate?
methyl N-[4-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]phenyl]carbamate has a molecular weight of 427.55 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 58656254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).