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

C31H40Cl2N6O4S — CID 90795554

IUPAC(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
SMILESCN1CCN(C2CCN([C@]3(CC=O)C[C@H](N4Cc5sccc5NC4=O)CCN3C(=O)OCc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C31H40Cl2N6O4S/c1-35-12-14-36(15-13-35)23-4-9-37(10-5-23)31(8-16-40)19-24(38-20-28-27(7-17-44-28)34-29(38)41)6-11-39(31)30(42)43-21-22-2-3-25(32)26(33)18-22/h2-3,7,16-18,23-24H,4-6,8-15,19-21H2,1H3,(H,34,41)/t24-,31+/m1/s1
InChIKeyZFUONJCOQGUCRF-XJFCNFDWSA-N
MW663.67 g/mol
LogP5.20
Rot. Bonds7

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

(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate (PubChem CID 90795554) has the molecular formula C31H40Cl2N6O4S and a molecular weight of 663.67 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
PubChem CID90795554
Molecular FormulaC31H40Cl2N6O4S
Molecular Weight663.67 g/mol
Exact Mass662.22
IUPAC Name(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
SMILESCN1CCN(C2CCN([C@]3(CC=O)C[C@H](N4Cc5sccc5NC4=O)CCN3C(=O)OCc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C31H40Cl2N6O4S/c1-35-12-14-36(15-13-35)23-4-9-37(10-5-23)31(8-16-40)19-24(38-20-28-27(7-17-44-28)34-29(38)41)6-11-39(31)30(42)43-21-22-2-3-25(32)26(33)18-22/h2-3,7,16-18,23-24H,4-6,8-15,19-21H2,1H3,(H,34,41)/t24-,31+/m1/s1
InChIKeyZFUONJCOQGUCRF-XJFCNFDWSA-N
XLogP5.20
TPSA88.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.67
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?
The IUPAC name of (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate (CID 90795554) is (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?
The canonical SMILES for (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate is CN1CCN(C2CCN([C@]3(CC=O)C[C@H](N4Cc5sccc5NC4=O)CCN3C(=O)OCc3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?
The InChIKey is ZFUONJCOQGUCRF-XJFCNFDWSA-N. The full InChI is InChI=1S/C31H40Cl2N6O4S/c1-35-12-14-36(15-13-35)23-4-9-37(10-5-23)31(8-16-40)19-24(38-20-28-27(7-17-44-28)34-29(38)41)6-11-39(31)30(42)43-21-22-2-3-25(32)26(33)18-22/h2-3,7,16-18,23-24H,4-6,8-15,19-21H2,1H3,(H,34,41)/t24-,31+/m1/s1.
What are the key properties of (3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?
(3,4-dichlorophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 663.67 g/mol, XLogP of 5.20, 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-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 90795554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).