(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate

C32H41Cl2N5O4S — CID 91055856

IUPAC(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
SMILESCN1CCC(C2CCN([C@]3(CC=O)C[C@H](N4Cc5cscc5NC4=O)CCN3C(=O)OCc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C32H41Cl2N5O4S/c1-36-10-4-23(5-11-36)24-6-12-37(13-7-24)32(9-15-40)17-26(38-18-25-20-44-21-29(25)35-30(38)41)8-14-39(32)31(42)43-19-22-2-3-27(33)28(34)16-22/h2-3,15-16,20-21,23-24,26H,4-14,17-19H2,1H3,(H,35,41)/t26-,32+/m1/s1
InChIKeyHOOHSBYFWTXUEA-DICHSLLOSA-N
MW662.68 g/mol
LogP6.54
Rot. Bonds7

About (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate

(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate (PubChem CID 91055856) has the molecular formula C32H41Cl2N5O4S and a molecular weight of 662.68 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
PubChem CID91055856
Molecular FormulaC32H41Cl2N5O4S
Molecular Weight662.68 g/mol
Exact Mass661.23
IUPAC Name(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
SMILESCN1CCC(C2CCN([C@]3(CC=O)C[C@H](N4Cc5cscc5NC4=O)CCN3C(=O)OCc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C32H41Cl2N5O4S/c1-36-10-4-23(5-11-36)24-6-12-37(13-7-24)32(9-15-40)17-26(38-18-25-20-44-21-29(25)35-30(38)41)8-14-39(32)31(42)43-19-22-2-3-27(33)28(34)16-22/h2-3,15-16,20-21,23-24,26H,4-14,17-19H2,1H3,(H,35,41)/t26-,32+/m1/s1
InChIKeyHOOHSBYFWTXUEA-DICHSLLOSA-N
XLogP6.54
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.68
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?
The IUPAC name of (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate (CID 91055856) is (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?
The canonical SMILES for (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate is CN1CCC(C2CCN([C@]3(CC=O)C[C@H](N4Cc5cscc5NC4=O)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]-4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?
The InChIKey is HOOHSBYFWTXUEA-DICHSLLOSA-N. The full InChI is InChI=1S/C32H41Cl2N5O4S/c1-36-10-4-23(5-11-36)24-6-12-37(13-7-24)32(9-15-40)17-26(38-18-25-20-44-21-29(25)35-30(38)41)8-14-39(32)31(42)43-19-22-2-3-27(33)28(34)16-22/h2-3,15-16,20-21,23-24,26H,4-14,17-19H2,1H3,(H,35,41)/t26-,32+/m1/s1.
What are the key properties of (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?
(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 662.68 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 91055856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).