N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]adamantane-1-carboxamide

C27H30N4O3 — CID 55764005

IUPACN-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]adamantane-1-carboxamide
SMILESCc1cc(Oc2ncccc2C#N)ccc1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H30N4O3/c1-17-9-22(34-25-21(16-28)3-2-7-29-25)4-5-23(17)31-24(32)6-8-30-26(33)27-13-18-10-19(14-27)12-20(11-18)15-27/h2-5,7,9,18-20H,6,8,10-15H2,1H3,(H,30,33)(H,31,32)
InChIKeyQRCTVTCHIIKFRL-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.72
Rot. Bonds7

About N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]adamantane-1-carboxamide

N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 55764005) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]adamantane-1-carboxamide
PubChem CID55764005
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC NameN-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]adamantane-1-carboxamide
SMILESCc1cc(Oc2ncccc2C#N)ccc1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H30N4O3/c1-17-9-22(34-25-21(16-28)3-2-7-29-25)4-5-23(17)31-24(32)6-8-30-26(33)27-13-18-10-19(14-27)12-20(11-18)15-27/h2-5,7,9,18-20H,6,8,10-15H2,1H3,(H,30,33)(H,31,32)
InChIKeyQRCTVTCHIIKFRL-UHFFFAOYSA-N
XLogP4.72
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4,4,4-trifluorobutanamide
CID 122142915
3-[[benzyl(methyl)carbamoyl]amino]-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]propanamide
CID 56514342
2-chloro-N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]-4-fluorobenzamide
CID 55763846
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-(2-fluorophenyl)propanamide
CID 55764183
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-(2-ethoxyphenyl)propanamide
CID 46485355
3-(2-chlorophenyl)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]propanamide
CID 55763808
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(3,4-dichlorophenoxy)acetamide
CID 55763946
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(2-nitrophenyl)acetamide
CID 55647504
N-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 55930783
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide
CID 46485325
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide
CID 46428401
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]propanamide
CID 55763746

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]adamantane-1-carboxamide (CID 55764005) is N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]adamantane-1-carboxamide is Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is QRCTVTCHIIKFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-17-9-22(34-25-21(16-28)3-2-7-29-25)4-5-23(17)31-24(32)6-8-30-26(33)27-13-18-10-19(14-27)12-20(11-18)15-27/h2-5,7,9,18-20H,6,8,10-15H2,1H3,(H,30,33)(H,31,32).
What are the key properties of N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]adamantane-1-carboxamide?
N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 55764005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).