N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide

C27H35N5O3 — CID 54755720

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide
SMILESCOc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(CN2CCN(c3cnn(C)c3)CC2)c2ccccc12
InChIInChI=1S/C27H35N5O3/c1-30-18-20(16-28-30)32-13-11-31(12-14-32)17-19-15-23(26(35-2)22-8-4-3-7-21(19)22)27(34)29-24-9-5-6-10-25(24)33/h3-4,7-8,15-16,18,24-25,33H,5-6,9-14,17H2,1-2H3,(H,29,34)/t24-,25-/m0/s1
InChIKeyIPKFYSUUAKWQJX-DQEYMECFSA-N
MW477.61 g/mol
LogP2.94
Rot. Bonds6

About N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide

N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide (PubChem CID 54755720) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide
PubChem CID54755720
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide
SMILESCOc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(CN2CCN(c3cnn(C)c3)CC2)c2ccccc12
InChIInChI=1S/C27H35N5O3/c1-30-18-20(16-28-30)32-13-11-31(12-14-32)17-19-15-23(26(35-2)22-8-4-3-7-21(19)22)27(34)29-24-9-5-6-10-25(24)33/h3-4,7-8,15-16,18,24-25,33H,5-6,9-14,17H2,1-2H3,(H,29,34)/t24-,25-/m0/s1
InChIKeyIPKFYSUUAKWQJX-DQEYMECFSA-N
XLogP2.94
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-hydroxycyclohexyl)methyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide
CID 123499281
4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 161242138
N-[(1S,2R)-2-hydroxycyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide
CID 171674975
3-fluoro-N-(2-hydroxycyclohexyl)-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 137404593
4-[(6-chloro-3-pyridinyl)methyl]-N-cyclohexyl-1-methoxynaphthalene-2-carboxamide
CID 88874061
N-[(1R,2R)-2-hydroxycyclohexyl]-1,3-dimethylpyrazole-4-carboxamide
CID 104927400
4-[(4-amino-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]quinoline-2-carboxamide
CID 71042497
1-fluoro-N-(2-hydroxycyclohexyl)-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 122668773
N-(1-benzylpiperidin-4-yl)-4-bromo-1-methoxynaphthalene-2-carboxamide
CID 10789834
4-[(6-chloro-3-pyridinyl)methyl]-N-[(2S)-2-hydroxycyclohexyl]-1-(methylaminomethyl)naphthalene-2-carboxamide
CID 130441262
2-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoic acid
CID 94415090
2-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]benzoic acid
CID 94415091

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide (CID 54755720) is N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide is COc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(CN2CCN(c3cnn(C)c3)CC2)c2ccccc12.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide?
The InChIKey is IPKFYSUUAKWQJX-DQEYMECFSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-30-18-20(16-28-30)32-13-11-31(12-14-32)17-19-15-23(26(35-2)22-8-4-3-7-21(19)22)27(34)29-24-9-5-6-10-25(24)33/h3-4,7-8,15-16,18,24-25,33H,5-6,9-14,17H2,1-2H3,(H,29,34)/t24-,25-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 54755720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).