4-[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide

C29H39ClN6O4 — CID 67043194

IUPAC4-[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCC(N(C)c2c(Cl)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1
InChIInChI=1S/C29H39ClN6O4/c1-34(20-8-10-36(11-9-20)28(38)31-21-6-4-5-7-22(21)40-3)27-23(30)25(33-35(27)2)26(37)32-24-18-12-17-13-19(24)16-29(39,14-17)15-18/h4-7,17-20,24,39H,8-16H2,1-3H3,(H,31,38)(H,32,37)
InChIKeyBFMYKEVVZBVBRP-UHFFFAOYSA-N
MW571.12 g/mol
LogP3.88
Rot. Bonds6

About 4-[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide

4-[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide (PubChem CID 67043194) has the molecular formula C29H39ClN6O4 and a molecular weight of 571.12 g/mol. Its IUPAC name is 4-[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide
PubChem CID67043194
Molecular FormulaC29H39ClN6O4
Molecular Weight571.12 g/mol
Exact Mass570.27
IUPAC Name4-[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCC(N(C)c2c(Cl)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1
InChIInChI=1S/C29H39ClN6O4/c1-34(20-8-10-36(11-9-20)28(38)31-21-6-4-5-7-22(21)40-3)27-23(30)25(33-35(27)2)26(37)32-24-18-12-17-13-19(24)16-29(39,14-17)15-18/h4-7,17-20,24,39H,8-16H2,1-3H3,(H,31,38)(H,32,37)
InChIKeyBFMYKEVVZBVBRP-UHFFFAOYSA-N
XLogP3.88
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.12
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-5-[4-[(2-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913436
N-(2-methoxyphenyl)-4-(piperidine-1-carbonyl)piperidine-1-carboxamide
CID 27869689
1-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxyphenyl)urea
CID 98159873
N-(2-methoxyphenyl)-4-(piperidin-1-ylmethyl)piperidine-1-carboxamide
CID 126459311
4-(3-chloro-2-pyridinyl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 47075750
4-(2-hydroxyethyl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 43393054
N-(5-carbamoyl-2-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-methylpyrazole-3-carboxamide
CID 46897068
N-(2-methoxyphenyl)-4-(2-pyridin-4-yloxyethyl)piperidine-1-carboxamide
CID 53150975
5-N-(2-methoxyphenyl)-1-methyl-3-N-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxamide
CID 53066984
N-(2-methoxyphenyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 17185460
N-(2-methoxyphenyl)-4-thiophen-3-ylpiperidine-1-carboxamide
CID 90522512
4-cycloheptyl-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 113110513

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide (CID 67043194) is 4-[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide is COc1ccccc1NC(=O)N1CCC(N(C)c2c(Cl)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1.
What is the InChIKey of 4-[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide?
The InChIKey is BFMYKEVVZBVBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN6O4/c1-34(20-8-10-36(11-9-20)28(38)31-21-6-4-5-7-22(21)40-3)27-23(30)25(33-35(27)2)26(37)32-24-18-12-17-13-19(24)16-29(39,14-17)15-18/h4-7,17-20,24,39H,8-16H2,1-3H3,(H,31,38)(H,32,37).
What are the key properties of 4-[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide?
4-[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide has a molecular weight of 571.12 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 67043194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).