2-(4-acetylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-phenyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one;(6R)-11-[(3-chloro-4-methoxyphenyl)methylamino]-13-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C52H56ClF6N11O6 — CID 158211592

IUPAC2-(4-acetylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-phenyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one;(6R)-11-[(3-chloro-4-methoxyphenyl)methylamino]-13-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCC(=O)N1CCN(c2nc3c(c(-c4ccccc4)n2)C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCN3)CC1.COc1ccc(CNc2nc(N3CCC[C@H]3CO)nc3c2C(=O)OC[C@H]2CCCN32)cc1Cl
InChIInChI=1S/C29H28F6N6O2.C23H28ClN5O4/c1-18(42)39-10-12-40(13-11-39)27-37-24(20-6-3-2-4-7-20)23-25(38-27)36-8-5-9-41(26(23)43)17-19-14-21(28(30,31)32)16-22(15-19)29(33,34)35;1-32-18-7-6-14(10-17(18)24)11-25-20-19-21(28-8-3-5-16(28)13-33-22(19)31)27-23(26-20)29-9-2-4-15(29)12-30/h2-4,6-7,14-16H,5,8-13,17H2,1H3,(H,36,37,38);6-7,10,15-16,30H,2-5,8-9,11-13H2,1H3,(H,25,26,27)/t;15-,16+/m.0/s1
InChIKeyGCDLEWVRTLTEEP-RDFKBHIHSA-N
MW1080.53 g/mol
LogP8.16
Rot. Bonds10

About 2-(4-acetylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-phenyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one;(6R)-11-[(3-chloro-4-methoxyphenyl)methylamino]-13-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

2-(4-acetylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-phenyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one;(6R)-11-[(3-chloro-4-methoxyphenyl)methylamino]-13-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 158211592) has the molecular formula C52H56ClF6N11O6 and a molecular weight of 1080.53 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-phenyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one;(6R)-11-[(3-chloro-4-methoxyphenyl)methylamino]-13-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-phenyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one;(6R)-11-[(3-chloro-4-methoxyphenyl)methylamino]-13-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID158211592
Molecular FormulaC52H56ClF6N11O6
Molecular Weight1080.53 g/mol
Exact Mass1079.40
IUPAC Name2-(4-acetylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-phenyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one;(6R)-11-[(3-chloro-4-methoxyphenyl)methylamino]-13-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCC(=O)N1CCN(c2nc3c(c(-c4ccccc4)n2)C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCN3)CC1.COc1ccc(CNc2nc(N3CCC[C@H]3CO)nc3c2C(=O)OC[C@H]2CCCN32)cc1Cl
InChIInChI=1S/C29H28F6N6O2.C23H28ClN5O4/c1-18(42)39-10-12-40(13-11-39)27-37-24(20-6-3-2-4-7-20)23-25(38-27)36-8-5-9-41(26(23)43)17-19-14-21(28(30,31)32)16-22(15-19)29(33,34)35;1-32-18-7-6-14(10-17(18)24)11-25-20-19-21(28-8-3-5-16(28)13-33-22(19)31)27-23(26-20)29-9-2-4-15(29)12-30/h2-4,6-7,14-16H,5,8-13,17H2,1H3,(H,36,37,38);6-7,10,15-16,30H,2-5,8-9,11-13H2,1H3,(H,25,26,27)/t;15-,16+/m.0/s1
InChIKeyGCDLEWVRTLTEEP-RDFKBHIHSA-N
XLogP8.16
TPSA181.72 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.53
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2-(4-acetylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-phenyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one;(6R)-11-[(3-chloro-4-methoxyphenyl)methylamino]-13-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-phenyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one;(6R)-11-[(3-chloro-4-methoxyphenyl)methylamino]-13-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-phenyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one;(6R)-11-[(3-chloro-4-methoxyphenyl)methylamino]-13-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 158211592) is 2-(4-acetylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-phenyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one;(6R)-11-[(3-chloro-4-methoxyphenyl)methylamino]-13-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-phenyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one;(6R)-11-[(3-chloro-4-methoxyphenyl)methylamino]-13-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-phenyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one;(6R)-11-[(3-chloro-4-methoxyphenyl)methylamino]-13-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CC(=O)N1CCN(c2nc3c(c(-c4ccccc4)n2)C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCN3)CC1.COc1ccc(CNc2nc(N3CCC[C@H]3CO)nc3c2C(=O)OC[C@H]2CCCN32)cc1Cl.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-phenyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one;(6R)-11-[(3-chloro-4-methoxyphenyl)methylamino]-13-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is GCDLEWVRTLTEEP-RDFKBHIHSA-N. The full InChI is InChI=1S/C29H28F6N6O2.C23H28ClN5O4/c1-18(42)39-10-12-40(13-11-39)27-37-24(20-6-3-2-4-7-20)23-25(38-27)36-8-5-9-41(26(23)43)17-19-14-21(28(30,31)32)16-22(15-19)29(33,34)35;1-32-18-7-6-14(10-17(18)24)11-25-20-19-21(28-8-3-5-16(28)13-33-22(19)31)27-23(26-20)29-9-2-4-15(29)12-30/h2-4,6-7,14-16H,5,8-13,17H2,1H3,(H,36,37,38);6-7,10,15-16,30H,2-5,8-9,11-13H2,1H3,(H,25,26,27)/t;15-,16+/m.0/s1.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-phenyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one;(6R)-11-[(3-chloro-4-methoxyphenyl)methylamino]-13-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
2-(4-acetylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-phenyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one;(6R)-11-[(3-chloro-4-methoxyphenyl)methylamino]-13-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 1080.53 g/mol, XLogP of 8.16, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-phenyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one;(6R)-11-[(3-chloro-4-methoxyphenyl)methylamino]-13-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 158211592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).