N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-8-carboxamide

C28H32Cl2N4O — CID 11540776

IUPACN-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-8-carboxamide
SMILESO=C(NCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1)c1cccc2cccnc12
InChIInChI=1S/C28H32Cl2N4O/c29-25-9-8-20(16-26(25)30)18-33-14-10-23(11-15-33)34-13-3-4-21(19-34)17-32-28(35)24-7-1-5-22-6-2-12-31-27(22)24/h1-2,5-9,12,16,21,23H,3-4,10-11,13-15,17-19H2,(H,32,35)
InChIKeyBJNIWMAHXDJWJS-UHFFFAOYSA-N
MW511.50 g/mol
LogP5.65
Rot. Bonds6

About N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-8-carboxamide

N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-8-carboxamide (PubChem CID 11540776) has the molecular formula C28H32Cl2N4O and a molecular weight of 511.50 g/mol. Its IUPAC name is N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-8-carboxamide
PubChem CID11540776
Molecular FormulaC28H32Cl2N4O
Molecular Weight511.50 g/mol
Exact Mass510.20
IUPAC NameN-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-8-carboxamide
SMILESO=C(NCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1)c1cccc2cccnc12
InChIInChI=1S/C28H32Cl2N4O/c29-25-9-8-20(16-26(25)30)18-33-14-10-23(11-15-33)34-13-3-4-21(19-34)17-32-28(35)24-7-1-5-22-6-2-12-31-27(22)24/h1-2,5-9,12,16,21,23H,3-4,10-11,13-15,17-19H2,(H,32,35)
InChIKeyBJNIWMAHXDJWJS-UHFFFAOYSA-N
XLogP5.65
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-8-carboxamide (CID 11540776) is N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-8-carboxamide is O=C(NCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1)c1cccc2cccnc12.
What is the InChIKey of N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-8-carboxamide?
The InChIKey is BJNIWMAHXDJWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N4O/c29-25-9-8-20(16-26(25)30)18-33-14-10-23(11-15-33)34-13-3-4-21(19-34)17-32-28(35)24-7-1-5-22-6-2-12-31-27(22)24/h1-2,5-9,12,16,21,23H,3-4,10-11,13-15,17-19H2,(H,32,35).
What are the key properties of N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-8-carboxamide?
N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-8-carboxamide has a molecular weight of 511.50 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 11540776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).