(5R,12S)-12-benzyl-7-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione

C34H41N9O3 — CID 131904072

IUPAC(5R,12S)-12-benzyl-7-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
SMILESCC(C)c1ccc(-n2cc(CN3CCN4C(=O)[C@H](Cc5ccccc5)NC(=O)CCCn5cc(nn5)CNC(=O)[C@H]4C3)cn2)cc1
InChIInChI=1S/C34H41N9O3/c1-24(2)27-10-12-29(13-11-27)43-21-26(18-36-43)20-40-15-16-42-31(23-40)33(45)35-19-28-22-41(39-38-28)14-6-9-32(44)37-30(34(42)46)17-25-7-4-3-5-8-25/h3-5,7-8,10-13,18,21-22,24,30-31H,6,9,14-17,19-20,23H2,1-2H3,(H,35,45)(H,37,44)/t30-,31+/m0/s1
InChIKeyLSCBBLZFTNWRLP-IOWSJCHKSA-N
MW623.76 g/mol
LogP2.44
Rot. Bonds6

About (5R,12S)-12-benzyl-7-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione

(5R,12S)-12-benzyl-7-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione (PubChem CID 131904072) has the molecular formula C34H41N9O3 and a molecular weight of 623.76 g/mol. Its IUPAC name is (5R,12S)-12-benzyl-7-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione.

Molecular Properties

Compound Name(5R,12S)-12-benzyl-7-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
PubChem CID131904072
Molecular FormulaC34H41N9O3
Molecular Weight623.76 g/mol
Exact Mass623.33
IUPAC Name(5R,12S)-12-benzyl-7-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
SMILESCC(C)c1ccc(-n2cc(CN3CCN4C(=O)[C@H](Cc5ccccc5)NC(=O)CCCn5cc(nn5)CNC(=O)[C@H]4C3)cn2)cc1
InChIInChI=1S/C34H41N9O3/c1-24(2)27-10-12-29(13-11-27)43-21-26(18-36-43)20-40-15-16-42-31(23-40)33(45)35-19-28-22-41(39-38-28)14-6-9-32(44)37-30(34(42)46)17-25-7-4-3-5-8-25/h3-5,7-8,10-13,18,21-22,24,30-31H,6,9,14-17,19-20,23H2,1-2H3,(H,35,45)(H,37,44)/t30-,31+/m0/s1
InChIKeyLSCBBLZFTNWRLP-IOWSJCHKSA-N
XLogP2.44
TPSA130.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.76
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5R,12S)-12-benzyl-7-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5R,12S)-12-benzyl-7-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?
The IUPAC name of (5R,12S)-12-benzyl-7-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione (CID 131904072) is (5R,12S)-12-benzyl-7-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione.
What is the SMILES notation for (5R,12S)-12-benzyl-7-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?
The canonical SMILES for (5R,12S)-12-benzyl-7-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione is CC(C)c1ccc(-n2cc(CN3CCN4C(=O)[C@H](Cc5ccccc5)NC(=O)CCCn5cc(nn5)CNC(=O)[C@H]4C3)cn2)cc1.
What is the InChIKey of (5R,12S)-12-benzyl-7-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?
The InChIKey is LSCBBLZFTNWRLP-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H41N9O3/c1-24(2)27-10-12-29(13-11-27)43-21-26(18-36-43)20-40-15-16-42-31(23-40)33(45)35-19-28-22-41(39-38-28)14-6-9-32(44)37-30(34(42)46)17-25-7-4-3-5-8-25/h3-5,7-8,10-13,18,21-22,24,30-31H,6,9,14-17,19-20,23H2,1-2H3,(H,35,45)(H,37,44)/t30-,31+/m0/s1.
What are the key properties of (5R,12S)-12-benzyl-7-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?
(5R,12S)-12-benzyl-7-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione has a molecular weight of 623.76 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,12S)-12-benzyl-7-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione is sourced from PubChem (CID 131904072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).