(1S,4S)-4-methyl-12-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione

C34H44N8O3 — CID 166620985

IUPAC(1S,4S)-4-methyl-12-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione
SMILESCc1cccc(N2CCN(CC(=O)N3CCCC(=O)N4CCC[C@H]4C(=O)N[C@@H](C)c4nc(-c5ccccc5)nn4CC3)CC2)c1
InChIInChI=1S/C34H44N8O3/c1-25-9-6-12-28(23-25)39-19-17-38(18-20-39)24-31(44)40-15-8-14-30(43)41-16-7-13-29(41)34(45)35-26(2)33-36-32(37-42(33)22-21-40)27-10-4-3-5-11-27/h3-6,9-12,23,26,29H,7-8,13-22,24H2,1-2H3,(H,35,45)/t26-,29-/m0/s1
InChIKeyDGUVKYHTADGBHV-WNJJXGMVSA-N
MW612.78 g/mol
LogP2.87
Rot. Bonds4

About (1S,4S)-4-methyl-12-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione

(1S,4S)-4-methyl-12-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione (PubChem CID 166620985) has the molecular formula C34H44N8O3 and a molecular weight of 612.78 g/mol. Its IUPAC name is (1S,4S)-4-methyl-12-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione.

Molecular Properties

Compound Name(1S,4S)-4-methyl-12-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione
PubChem CID166620985
Molecular FormulaC34H44N8O3
Molecular Weight612.78 g/mol
Exact Mass612.35
IUPAC Name(1S,4S)-4-methyl-12-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione
SMILESCc1cccc(N2CCN(CC(=O)N3CCCC(=O)N4CCC[C@H]4C(=O)N[C@@H](C)c4nc(-c5ccccc5)nn4CC3)CC2)c1
InChIInChI=1S/C34H44N8O3/c1-25-9-6-12-28(23-25)39-19-17-38(18-20-39)24-31(44)40-15-8-14-30(43)41-16-7-13-29(41)34(45)35-26(2)33-36-32(37-42(33)22-21-40)27-10-4-3-5-11-27/h3-6,9-12,23,26,29H,7-8,13-22,24H2,1-2H3,(H,35,45)/t26-,29-/m0/s1
InChIKeyDGUVKYHTADGBHV-WNJJXGMVSA-N
XLogP2.87
TPSA106.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.78
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,4S)-4-methyl-12-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione with MolForge

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Related Compounds

(1S,4S)-4-methyl-12-[(2S)-oxolane-2-carbonyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione
CID 166617118
(1S,4S)-12-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-methyl-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione
CID 166615969
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166621217
(10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166619609
(1S,4R)-4-benzyl-12-(2-hydroxyacetyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166621108
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 109004012
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 57442462
(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(3-phenoxypropanoyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166620999
3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 46448814
(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-8-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137337924
(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(oxane-4-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166616906
6-cyclopropyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 122278600

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-methyl-12-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione?
The IUPAC name of (1S,4S)-4-methyl-12-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione (CID 166620985) is (1S,4S)-4-methyl-12-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione.
What is the SMILES notation for (1S,4S)-4-methyl-12-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione?
The canonical SMILES for (1S,4S)-4-methyl-12-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione is Cc1cccc(N2CCN(CC(=O)N3CCCC(=O)N4CCC[C@H]4C(=O)N[C@@H](C)c4nc(-c5ccccc5)nn4CC3)CC2)c1.
What is the InChIKey of (1S,4S)-4-methyl-12-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione?
The InChIKey is DGUVKYHTADGBHV-WNJJXGMVSA-N. The full InChI is InChI=1S/C34H44N8O3/c1-25-9-6-12-28(23-25)39-19-17-38(18-20-39)24-31(44)40-15-8-14-30(43)41-16-7-13-29(41)34(45)35-26(2)33-36-32(37-42(33)22-21-40)27-10-4-3-5-11-27/h3-6,9-12,23,26,29H,7-8,13-22,24H2,1-2H3,(H,35,45)/t26-,29-/m0/s1.
What are the key properties of (1S,4S)-4-methyl-12-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione?
(1S,4S)-4-methyl-12-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione has a molecular weight of 612.78 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-methyl-12-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione is sourced from PubChem (CID 166620985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).