(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate

C36H42Cl2N6O4 — CID 90768081

IUPAC(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate
SMILESCN1CCC(C2CCN([C@]3(CC=O)C[C@H](n4c(=O)[nH]c5c6ccccc6ncc54)CCN3C(=O)OCc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C36H42Cl2N6O4/c1-41-14-8-25(9-15-41)26-10-16-42(17-11-26)36(13-19-45)21-27(12-18-43(36)35(47)48-23-24-6-7-29(37)30(38)20-24)44-32-22-39-31-5-3-2-4-28(31)33(32)40-34(44)46/h2-7,19-20,22,25-27H,8-18,21,23H2,1H3,(H,40,46)/t27-,36+/m1/s1
InChIKeyLXXRAOPJVRVKSN-YHZWMNSLSA-N
MW693.68 g/mol
LogP6.50
Rot. Bonds7

About (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate

(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate (PubChem CID 90768081) has the molecular formula C36H42Cl2N6O4 and a molecular weight of 693.68 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate
PubChem CID90768081
Molecular FormulaC36H42Cl2N6O4
Molecular Weight693.68 g/mol
Exact Mass692.26
IUPAC Name(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate
SMILESCN1CCC(C2CCN([C@]3(CC=O)C[C@H](n4c(=O)[nH]c5c6ccccc6ncc54)CCN3C(=O)OCc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C36H42Cl2N6O4/c1-41-14-8-25(9-15-41)26-10-16-42(17-11-26)36(13-19-45)21-27(12-18-43(36)35(47)48-23-24-6-7-29(37)30(38)20-24)44-32-22-39-31-5-3-2-4-28(31)33(32)40-34(44)46/h2-7,19-20,22,25-27H,8-18,21,23H2,1H3,(H,40,46)/t27-,36+/m1/s1
InChIKeyLXXRAOPJVRVKSN-YHZWMNSLSA-N
XLogP6.50
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.68
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate (CID 90768081) is (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate is CN1CCC(C2CCN([C@]3(CC=O)C[C@H](n4c(=O)[nH]c5c6ccccc6ncc54)CCN3C(=O)OCc3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate?
The InChIKey is LXXRAOPJVRVKSN-YHZWMNSLSA-N. The full InChI is InChI=1S/C36H42Cl2N6O4/c1-41-14-8-25(9-15-41)26-10-16-42(17-11-26)36(13-19-45)21-27(12-18-43(36)35(47)48-23-24-6-7-29(37)30(38)20-24)44-32-22-39-31-5-3-2-4-28(31)33(32)40-34(44)46/h2-7,19-20,22,25-27H,8-18,21,23H2,1H3,(H,40,46)/t27-,36+/m1/s1.
What are the key properties of (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate?
(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate has a molecular weight of 693.68 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 90768081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).