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

C28H37N5O3 — CID 123499281

IUPACN-[(2-hydroxycyclohexyl)methyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide
SMILESCOc1c(C(=O)NCC2CCCCC2O)cc(CN2CCN(c3cnn(C)c3)CC2)c2ccccc12
InChIInChI=1S/C28H37N5O3/c1-31-19-22(17-30-31)33-13-11-32(12-14-33)18-21-15-25(27(36-2)24-9-5-4-8-23(21)24)28(35)29-16-20-7-3-6-10-26(20)34/h4-5,8-9,15,17,19-20,26,34H,3,6-7,10-14,16,18H2,1-2H3,(H,29,35)
InChIKeyWLDFUYCVAHGBSZ-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.18
Rot. Bonds7

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

N-[(2-hydroxycyclohexyl)methyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide (PubChem CID 123499281) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[(2-hydroxycyclohexyl)methyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxycyclohexyl)methyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide
PubChem CID123499281
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC NameN-[(2-hydroxycyclohexyl)methyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide
SMILESCOc1c(C(=O)NCC2CCCCC2O)cc(CN2CCN(c3cnn(C)c3)CC2)c2ccccc12
InChIInChI=1S/C28H37N5O3/c1-31-19-22(17-30-31)33-13-11-32(12-14-33)18-21-15-25(27(36-2)24-9-5-4-8-23(21)24)28(35)29-16-20-7-3-6-10-26(20)34/h4-5,8-9,15,17,19-20,26,34H,3,6-7,10-14,16,18H2,1-2H3,(H,29,35)
InChIKeyWLDFUYCVAHGBSZ-UHFFFAOYSA-N
XLogP3.18
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxycyclohexyl)methyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide?
The IUPAC name of N-[(2-hydroxycyclohexyl)methyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide (CID 123499281) is N-[(2-hydroxycyclohexyl)methyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(2-hydroxycyclohexyl)methyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[(2-hydroxycyclohexyl)methyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide is COc1c(C(=O)NCC2CCCCC2O)cc(CN2CCN(c3cnn(C)c3)CC2)c2ccccc12.
What is the InChIKey of N-[(2-hydroxycyclohexyl)methyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide?
The InChIKey is WLDFUYCVAHGBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-31-19-22(17-30-31)33-13-11-32(12-14-33)18-21-15-25(27(36-2)24-9-5-4-8-23(21)24)28(35)29-16-20-7-3-6-10-26(20)34/h4-5,8-9,15,17,19-20,26,34H,3,6-7,10-14,16,18H2,1-2H3,(H,29,35).
What are the key properties of N-[(2-hydroxycyclohexyl)methyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide?
N-[(2-hydroxycyclohexyl)methyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxycyclohexyl)methyl]-1-methoxy-4-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 123499281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).