methyl 3-[[(7S)-10-chloro-7-(2,4-dichlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate

C42H35Cl3N6O5 — CID 71155671

IUPACmethyl 3-[[(7S)-10-chloro-7-(2,4-dichlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(N3CCCOC3=O)CC2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2-c2c(-c3ccccc3)ncn2[C@@H]4c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C42H35Cl3N6O5/c1-55-41(53)24-8-11-33(49-15-12-27(13-16-49)50-14-5-17-56-42(50)54)31(18-24)48-40(52)37-35-34-29(19-26(44)21-32(34)47-37)38(28-10-9-25(43)20-30(28)45)51-22-46-36(39(35)51)23-6-3-2-4-7-23/h2-4,6-11,18-22,27,38,47H,5,12-17H2,1H3,(H,48,52)/t38-/m1/s1
InChIKeyKDSKEHKDSPCWIY-KXQOOQHDSA-N
MW810.14 g/mol
LogP9.46
Rot. Bonds7

About methyl 3-[[(7S)-10-chloro-7-(2,4-dichlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate

methyl 3-[[(7S)-10-chloro-7-(2,4-dichlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate (PubChem CID 71155671) has the molecular formula C42H35Cl3N6O5 and a molecular weight of 810.14 g/mol. Its IUPAC name is methyl 3-[[(7S)-10-chloro-7-(2,4-dichlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(7S)-10-chloro-7-(2,4-dichlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate
PubChem CID71155671
Molecular FormulaC42H35Cl3N6O5
Molecular Weight810.14 g/mol
Exact Mass808.17
IUPAC Namemethyl 3-[[(7S)-10-chloro-7-(2,4-dichlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(N3CCCOC3=O)CC2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2-c2c(-c3ccccc3)ncn2[C@@H]4c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C42H35Cl3N6O5/c1-55-41(53)24-8-11-33(49-15-12-27(13-16-49)50-14-5-17-56-42(50)54)31(18-24)48-40(52)37-35-34-29(19-26(44)21-32(34)47-37)38(28-10-9-25(43)20-30(28)45)51-22-46-36(39(35)51)23-6-3-2-4-7-23/h2-4,6-11,18-22,27,38,47H,5,12-17H2,1H3,(H,48,52)/t38-/m1/s1
InChIKeyKDSKEHKDSPCWIY-KXQOOQHDSA-N
XLogP9.46
TPSA121.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.14
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[(7S)-10-chloro-7-(2,4-dichlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(7S)-10-chloro-7-(2,4-dichlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate?
The IUPAC name of methyl 3-[[(7S)-10-chloro-7-(2,4-dichlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate (CID 71155671) is methyl 3-[[(7S)-10-chloro-7-(2,4-dichlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[[(7S)-10-chloro-7-(2,4-dichlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[[(7S)-10-chloro-7-(2,4-dichlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(N3CCCOC3=O)CC2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2-c2c(-c3ccccc3)ncn2[C@@H]4c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of methyl 3-[[(7S)-10-chloro-7-(2,4-dichlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate?
The InChIKey is KDSKEHKDSPCWIY-KXQOOQHDSA-N. The full InChI is InChI=1S/C42H35Cl3N6O5/c1-55-41(53)24-8-11-33(49-15-12-27(13-16-49)50-14-5-17-56-42(50)54)31(18-24)48-40(52)37-35-34-29(19-26(44)21-32(34)47-37)38(28-10-9-25(43)20-30(28)45)51-22-46-36(39(35)51)23-6-3-2-4-7-23/h2-4,6-11,18-22,27,38,47H,5,12-17H2,1H3,(H,48,52)/t38-/m1/s1.
What are the key properties of methyl 3-[[(7S)-10-chloro-7-(2,4-dichlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate?
methyl 3-[[(7S)-10-chloro-7-(2,4-dichlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate has a molecular weight of 810.14 g/mol, XLogP of 9.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(7S)-10-chloro-7-(2,4-dichlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate is sourced from PubChem (CID 71155671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).