[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone

C28H31Cl2N3O3 — CID 11261052

IUPAC[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone
SMILESO=C(c1ccnc2ccc(O)cc12)N1CCC(N2CC[C@H](Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIInChI=1S/C28H31Cl2N3O3/c29-25-3-1-18(14-26(25)30)13-19-6-10-33(16-20(19)17-34)21-7-11-32(12-8-21)28(36)23-5-9-31-27-4-2-22(35)15-24(23)27/h1-5,9,14-15,19-21,34-35H,6-8,10-13,16-17H2/t19-,20+/m1/s1
InChIKeySWKJUGFYBNUHTH-UXHICEINSA-N
MW528.48 g/mol
LogP5.02
Rot. Bonds5

About [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone

[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone (PubChem CID 11261052) has the molecular formula C28H31Cl2N3O3 and a molecular weight of 528.48 g/mol. Its IUPAC name is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone.

Molecular Properties

Compound Name[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone
PubChem CID11261052
Molecular FormulaC28H31Cl2N3O3
Molecular Weight528.48 g/mol
Exact Mass527.17
IUPAC Name[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone
SMILESO=C(c1ccnc2ccc(O)cc12)N1CCC(N2CC[C@H](Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIInChI=1S/C28H31Cl2N3O3/c29-25-3-1-18(14-26(25)30)13-19-6-10-33(16-20(19)17-34)21-7-11-32(12-8-21)28(36)23-5-9-31-27-4-2-22(35)15-24(23)27/h1-5,9,14-15,19-21,34-35H,6-8,10-13,16-17H2/t19-,20+/m1/s1
InChIKeySWKJUGFYBNUHTH-UXHICEINSA-N
XLogP5.02
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone?
The IUPAC name of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone (CID 11261052) is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone.
What is the SMILES notation for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone?
The canonical SMILES for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone is O=C(c1ccnc2ccc(O)cc12)N1CCC(N2CC[C@H](Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1.
What is the InChIKey of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone?
The InChIKey is SWKJUGFYBNUHTH-UXHICEINSA-N. The full InChI is InChI=1S/C28H31Cl2N3O3/c29-25-3-1-18(14-26(25)30)13-19-6-10-33(16-20(19)17-34)21-7-11-32(12-8-21)28(36)23-5-9-31-27-4-2-22(35)15-24(23)27/h1-5,9,14-15,19-21,34-35H,6-8,10-13,16-17H2/t19-,20+/m1/s1.
What are the key properties of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone?
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone has a molecular weight of 528.48 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone is sourced from PubChem (CID 11261052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).