4-chloro-1-[5-[[(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-3-methylpiperazin-1-yl]methyl]-6-ethylpiperidin-2-yl]-5-[(2R)-2-methyl-4-[(2-methylpiperidin-3-yl)methyl]piperazin-1-yl]diazinan-3-one

C33H60Cl2N10O2 — CID 138483997

IUPAC4-chloro-1-[5-[[(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-3-methylpiperazin-1-yl]methyl]-6-ethylpiperidin-2-yl]-5-[(2R)-2-methyl-4-[(2-methylpiperidin-3-yl)methyl]piperazin-1-yl]diazinan-3-one
SMILESCCC1NC(N2CC(N3CCN(CC4CCCNC4C)C[C@H]3C)C(Cl)C(=O)N2)CCC1CN1CCN(C2CNNC(=O)C2Cl)[C@H](C)C1
InChIInChI=1S/C33H60Cl2N10O2/c1-5-26-25(19-42-11-13-43(21(2)16-42)27-15-37-39-32(46)30(27)34)8-9-29(38-26)45-20-28(31(35)33(47)40-45)44-14-12-41(17-22(44)3)18-24-7-6-10-36-23(24)4/h21-31,36-38H,5-20H2,1-4H3,(H,39,46)(H,40,47)/t21-,22-,23?,24?,25?,26?,27?,28?,29?,30?,31?/m1/s1
InChIKeyMPESHBYDSYSMAW-PYXAZJIDSA-N
MW699.82 g/mol
LogP0.42
Rot. Bonds8

About 4-chloro-1-[5-[[(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-3-methylpiperazin-1-yl]methyl]-6-ethylpiperidin-2-yl]-5-[(2R)-2-methyl-4-[(2-methylpiperidin-3-yl)methyl]piperazin-1-yl]diazinan-3-one

4-chloro-1-[5-[[(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-3-methylpiperazin-1-yl]methyl]-6-ethylpiperidin-2-yl]-5-[(2R)-2-methyl-4-[(2-methylpiperidin-3-yl)methyl]piperazin-1-yl]diazinan-3-one (PubChem CID 138483997) has the molecular formula C33H60Cl2N10O2 and a molecular weight of 699.82 g/mol. Its IUPAC name is 4-chloro-1-[5-[[(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-3-methylpiperazin-1-yl]methyl]-6-ethylpiperidin-2-yl]-5-[(2R)-2-methyl-4-[(2-methylpiperidin-3-yl)methyl]piperazin-1-yl]diazinan-3-one.

Molecular Properties

Compound Name4-chloro-1-[5-[[(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-3-methylpiperazin-1-yl]methyl]-6-ethylpiperidin-2-yl]-5-[(2R)-2-methyl-4-[(2-methylpiperidin-3-yl)methyl]piperazin-1-yl]diazinan-3-one
PubChem CID138483997
Molecular FormulaC33H60Cl2N10O2
Molecular Weight699.82 g/mol
Exact Mass698.43
IUPAC Name4-chloro-1-[5-[[(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-3-methylpiperazin-1-yl]methyl]-6-ethylpiperidin-2-yl]-5-[(2R)-2-methyl-4-[(2-methylpiperidin-3-yl)methyl]piperazin-1-yl]diazinan-3-one
SMILESCCC1NC(N2CC(N3CCN(CC4CCCNC4C)C[C@H]3C)C(Cl)C(=O)N2)CCC1CN1CCN(C2CNNC(=O)C2Cl)[C@H](C)C1
InChIInChI=1S/C33H60Cl2N10O2/c1-5-26-25(19-42-11-13-43(21(2)16-42)27-15-37-39-32(46)30(27)34)8-9-29(38-26)45-20-28(31(35)33(47)40-45)44-14-12-41(17-22(44)3)18-24-7-6-10-36-23(24)4/h21-31,36-38H,5-20H2,1-4H3,(H,39,46)(H,40,47)/t21-,22-,23?,24?,25?,26?,27?,28?,29?,30?,31?/m1/s1
InChIKeyMPESHBYDSYSMAW-PYXAZJIDSA-N
XLogP0.42
TPSA110.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.82
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-chloro-1-[5-[[(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-3-methylpiperazin-1-yl]methyl]-6-ethylpiperidin-2-yl]-5-[(2R)-2-methyl-4-[(2-methylpiperidin-3-yl)methyl]piperazin-1-yl]diazinan-3-one with MolForge

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Launch Full Analysis

Related Compounds

5-[4-[(2-ethylpiperidin-3-yl)methyl]piperazin-1-yl]-3-oxodiazinane-4-carbonitrile
CID 138483751
4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one
CID 168818777
(5R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylcyclohexyl)methyl]-5-methylpiperazin-2-one
CID 147782168
1-[(2-methylpiperidin-3-yl)methyl]pyrrolidin-2-one
CID 130600593
4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one
CID 168818606
4-chloro-5-[1-[2-(trifluoromethyl)piperidin-3-yl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one
CID 138484226
4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one
CID 168818865
2-methyl-3-[(3-methylpyrrolidin-1-yl)methyl]pyrrolidine
CID 79384640
4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one
CID 168818910
1-methyl-6-[(2-methylpyrrolidin-3-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81199045
1-[(2-methylpyrrolidin-3-yl)methyl]azocane
CID 79385329
1-(2-ethylcyclohexyl)-2-pyrrolidin-2-ylpiperidine
CID 63863432

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[5-[[(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-3-methylpiperazin-1-yl]methyl]-6-ethylpiperidin-2-yl]-5-[(2R)-2-methyl-4-[(2-methylpiperidin-3-yl)methyl]piperazin-1-yl]diazinan-3-one?
The IUPAC name of 4-chloro-1-[5-[[(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-3-methylpiperazin-1-yl]methyl]-6-ethylpiperidin-2-yl]-5-[(2R)-2-methyl-4-[(2-methylpiperidin-3-yl)methyl]piperazin-1-yl]diazinan-3-one (CID 138483997) is 4-chloro-1-[5-[[(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-3-methylpiperazin-1-yl]methyl]-6-ethylpiperidin-2-yl]-5-[(2R)-2-methyl-4-[(2-methylpiperidin-3-yl)methyl]piperazin-1-yl]diazinan-3-one.
What is the SMILES notation for 4-chloro-1-[5-[[(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-3-methylpiperazin-1-yl]methyl]-6-ethylpiperidin-2-yl]-5-[(2R)-2-methyl-4-[(2-methylpiperidin-3-yl)methyl]piperazin-1-yl]diazinan-3-one?
The canonical SMILES for 4-chloro-1-[5-[[(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-3-methylpiperazin-1-yl]methyl]-6-ethylpiperidin-2-yl]-5-[(2R)-2-methyl-4-[(2-methylpiperidin-3-yl)methyl]piperazin-1-yl]diazinan-3-one is CCC1NC(N2CC(N3CCN(CC4CCCNC4C)C[C@H]3C)C(Cl)C(=O)N2)CCC1CN1CCN(C2CNNC(=O)C2Cl)[C@H](C)C1.
What is the InChIKey of 4-chloro-1-[5-[[(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-3-methylpiperazin-1-yl]methyl]-6-ethylpiperidin-2-yl]-5-[(2R)-2-methyl-4-[(2-methylpiperidin-3-yl)methyl]piperazin-1-yl]diazinan-3-one?
The InChIKey is MPESHBYDSYSMAW-PYXAZJIDSA-N. The full InChI is InChI=1S/C33H60Cl2N10O2/c1-5-26-25(19-42-11-13-43(21(2)16-42)27-15-37-39-32(46)30(27)34)8-9-29(38-26)45-20-28(31(35)33(47)40-45)44-14-12-41(17-22(44)3)18-24-7-6-10-36-23(24)4/h21-31,36-38H,5-20H2,1-4H3,(H,39,46)(H,40,47)/t21-,22-,23?,24?,25?,26?,27?,28?,29?,30?,31?/m1/s1.
What are the key properties of 4-chloro-1-[5-[[(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-3-methylpiperazin-1-yl]methyl]-6-ethylpiperidin-2-yl]-5-[(2R)-2-methyl-4-[(2-methylpiperidin-3-yl)methyl]piperazin-1-yl]diazinan-3-one?
4-chloro-1-[5-[[(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-3-methylpiperazin-1-yl]methyl]-6-ethylpiperidin-2-yl]-5-[(2R)-2-methyl-4-[(2-methylpiperidin-3-yl)methyl]piperazin-1-yl]diazinan-3-one has a molecular weight of 699.82 g/mol, XLogP of 0.42, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[5-[[(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-3-methylpiperazin-1-yl]methyl]-6-ethylpiperidin-2-yl]-5-[(2R)-2-methyl-4-[(2-methylpiperidin-3-yl)methyl]piperazin-1-yl]diazinan-3-one is sourced from PubChem (CID 138483997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).