8-[(2,4-dichlorophenyl)methylcarbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C30H33Cl2N5O2 — CID 66798757

IUPAC8-[(2,4-dichlorophenyl)methylcarbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)C(NC(=O)NCc1ccc(Cl)cc1Cl)CCC2)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C30H33Cl2N5O2/c1-36(24-11-15-37(16-12-24)25-9-13-33-14-10-25)29(38)21-6-5-20-3-2-4-28(26(20)17-21)35-30(39)34-19-22-7-8-23(31)18-27(22)32/h5-10,13-14,17-18,24,28H,2-4,11-12,15-16,19H2,1H3,(H2,34,35,39)
InChIKeyYOZLMLOCSSCYAH-UHFFFAOYSA-N
MW566.53 g/mol
LogP6.01
Rot. Bonds6

About 8-[(2,4-dichlorophenyl)methylcarbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide

8-[(2,4-dichlorophenyl)methylcarbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 66798757) has the molecular formula C30H33Cl2N5O2 and a molecular weight of 566.53 g/mol. Its IUPAC name is 8-[(2,4-dichlorophenyl)methylcarbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name8-[(2,4-dichlorophenyl)methylcarbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
PubChem CID66798757
Molecular FormulaC30H33Cl2N5O2
Molecular Weight566.53 g/mol
Exact Mass565.20
IUPAC Name8-[(2,4-dichlorophenyl)methylcarbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)C(NC(=O)NCc1ccc(Cl)cc1Cl)CCC2)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C30H33Cl2N5O2/c1-36(24-11-15-37(16-12-24)25-9-13-33-14-10-25)29(38)21-6-5-20-3-2-4-28(26(20)17-21)35-30(39)34-19-22-7-8-23(31)18-27(22)32/h5-10,13-14,17-18,24,28H,2-4,11-12,15-16,19H2,1H3,(H2,34,35,39)
InChIKeyYOZLMLOCSSCYAH-UHFFFAOYSA-N
XLogP6.01
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(2,4-dichlorophenyl)methylcarbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of 8-[(2,4-dichlorophenyl)methylcarbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 66798757) is 8-[(2,4-dichlorophenyl)methylcarbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for 8-[(2,4-dichlorophenyl)methylcarbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for 8-[(2,4-dichlorophenyl)methylcarbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide is CN(C(=O)c1ccc2c(c1)C(NC(=O)NCc1ccc(Cl)cc1Cl)CCC2)C1CCN(c2ccncc2)CC1.
What is the InChIKey of 8-[(2,4-dichlorophenyl)methylcarbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The InChIKey is YOZLMLOCSSCYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N5O2/c1-36(24-11-15-37(16-12-24)25-9-13-33-14-10-25)29(38)21-6-5-20-3-2-4-28(26(20)17-21)35-30(39)34-19-22-7-8-23(31)18-27(22)32/h5-10,13-14,17-18,24,28H,2-4,11-12,15-16,19H2,1H3,(H2,34,35,39).
What are the key properties of 8-[(2,4-dichlorophenyl)methylcarbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
8-[(2,4-dichlorophenyl)methylcarbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 566.53 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,4-dichlorophenyl)methylcarbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 66798757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).