8-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C30H34ClN5O2 — CID 123685904

IUPAC8-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCc1ccc(NC(=O)NCC2CCCc3ccc(C(=O)NC4CCN(c5ccncc5)CC4)cc32)cc1Cl
InChIInChI=1S/C30H34ClN5O2/c1-20-5-8-25(18-28(20)31)35-30(38)33-19-23-4-2-3-21-6-7-22(17-27(21)23)29(37)34-24-11-15-36(16-12-24)26-9-13-32-14-10-26/h5-10,13-14,17-18,23-24H,2-4,11-12,15-16,19H2,1H3,(H,34,37)(H2,33,35,38)
InChIKeyBVWHVGZWUQVLEC-UHFFFAOYSA-N
MW532.09 g/mol
LogP5.68
Rot. Bonds6

About 8-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide

8-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 123685904) has the molecular formula C30H34ClN5O2 and a molecular weight of 532.09 g/mol. Its IUPAC name is 8-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name8-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
PubChem CID123685904
Molecular FormulaC30H34ClN5O2
Molecular Weight532.09 g/mol
Exact Mass531.24
IUPAC Name8-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCc1ccc(NC(=O)NCC2CCCc3ccc(C(=O)NC4CCN(c5ccncc5)CC4)cc32)cc1Cl
InChIInChI=1S/C30H34ClN5O2/c1-20-5-8-25(18-28(20)31)35-30(38)33-19-23-4-2-3-21-6-7-22(17-27(21)23)29(37)34-24-11-15-36(16-12-24)26-9-13-32-14-10-26/h5-10,13-14,17-18,23-24H,2-4,11-12,15-16,19H2,1H3,(H,34,37)(H2,33,35,38)
InChIKeyBVWHVGZWUQVLEC-UHFFFAOYSA-N
XLogP5.68
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.09
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

8-[[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123605064
8-[(3-chloro-4-methylphenyl)carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 66798520
3-[[[3-(2-chloro-6-fluorophenyl)-3-oxopropyl]amino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide
CID 66803291
1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea
CID 86263595
8-[(2,4-dichlorophenyl)methylcarbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 66798757
1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-3-(1-pyridin-4-ylpiperidin-4-yl)urea
CID 167895942
1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220
N-[7-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxamide
CID 56941149
2-N-(3-chloro-4-methylphenyl)-4-N-cyclopropylpyridine-2,4-dicarboxamide
CID 109078522
1-(3-chloro-4-methylphenyl)-3-cycloheptylurea
CID 73352041
4-N-(3-chloro-4-methylphenyl)-2-N-cyclopentylpyridine-2,4-dicarboxamide
CID 109080961
(3R)-3-[(2-chlorobenzoyl)amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide
CID 66798270

Frequently Asked Questions

What is the IUPAC name of 8-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of 8-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 123685904) is 8-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for 8-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for 8-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide is Cc1ccc(NC(=O)NCC2CCCc3ccc(C(=O)NC4CCN(c5ccncc5)CC4)cc32)cc1Cl.
What is the InChIKey of 8-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The InChIKey is BVWHVGZWUQVLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O2/c1-20-5-8-25(18-28(20)31)35-30(38)33-19-23-4-2-3-21-6-7-22(17-27(21)23)29(37)34-24-11-15-36(16-12-24)26-9-13-32-14-10-26/h5-10,13-14,17-18,23-24H,2-4,11-12,15-16,19H2,1H3,(H,34,37)(H2,33,35,38).
What are the key properties of 8-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
8-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 532.09 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 123685904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).