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

C29H33N9O4 — CID 131889109

IUPAC(5R,12S)-12-benzyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
SMILESO=C1CCCn2cc(nn2)CNC(=O)[C@H]2CN(Cc3ccc(-c4ccn[nH]4)o3)CCN2C(=O)[C@H](Cc2ccccc2)N1
InChIInChI=1S/C29H33N9O4/c39-27-7-4-12-37-17-21(33-35-37)16-30-28(40)25-19-36(18-22-8-9-26(42-22)23-10-11-31-34-23)13-14-38(25)29(41)24(32-27)15-20-5-2-1-3-6-20/h1-3,5-6,8-11,17,24-25H,4,7,12-16,18-19H2,(H,30,40)(H,31,34)(H,32,39)/t24-,25+/m0/s1
InChIKeyJGZHZVHCZXQMTR-LOSJGSFVSA-N
MW571.64 g/mol
LogP1.11
Rot. Bonds5

About (5R,12S)-12-benzyl-7-[[5-(1H-pyrazol-5-yl)furan-2-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-[[5-(1H-pyrazol-5-yl)furan-2-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 131889109) has the molecular formula C29H33N9O4 and a molecular weight of 571.64 g/mol. Its IUPAC name is (5R,12S)-12-benzyl-7-[[5-(1H-pyrazol-5-yl)furan-2-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-[[5-(1H-pyrazol-5-yl)furan-2-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 CID131889109
Molecular FormulaC29H33N9O4
Molecular Weight571.64 g/mol
Exact Mass571.27
IUPAC Name(5R,12S)-12-benzyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
SMILESO=C1CCCn2cc(nn2)CNC(=O)[C@H]2CN(Cc3ccc(-c4ccn[nH]4)o3)CCN2C(=O)[C@H](Cc2ccccc2)N1
InChIInChI=1S/C29H33N9O4/c39-27-7-4-12-37-17-21(33-35-37)16-30-28(40)25-19-36(18-22-8-9-26(42-22)23-10-11-31-34-23)13-14-38(25)29(41)24(32-27)15-20-5-2-1-3-6-20/h1-3,5-6,8-11,17,24-25H,4,7,12-16,18-19H2,(H,30,40)(H,31,34)(H,32,39)/t24-,25+/m0/s1
InChIKeyJGZHZVHCZXQMTR-LOSJGSFVSA-N
XLogP1.11
TPSA154.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.64
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (5R,12S)-12-benzyl-7-[[5-(1H-pyrazol-5-yl)furan-2-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-[[5-(1H-pyrazol-5-yl)furan-2-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-[[5-(1H-pyrazol-5-yl)furan-2-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 131889109) is (5R,12S)-12-benzyl-7-[[5-(1H-pyrazol-5-yl)furan-2-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-[[5-(1H-pyrazol-5-yl)furan-2-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-[[5-(1H-pyrazol-5-yl)furan-2-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 O=C1CCCn2cc(nn2)CNC(=O)[C@H]2CN(Cc3ccc(-c4ccn[nH]4)o3)CCN2C(=O)[C@H](Cc2ccccc2)N1.
What is the InChIKey of (5R,12S)-12-benzyl-7-[[5-(1H-pyrazol-5-yl)furan-2-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 JGZHZVHCZXQMTR-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H33N9O4/c39-27-7-4-12-37-17-21(33-35-37)16-30-28(40)25-19-36(18-22-8-9-26(42-22)23-10-11-31-34-23)13-14-38(25)29(41)24(32-27)15-20-5-2-1-3-6-20/h1-3,5-6,8-11,17,24-25H,4,7,12-16,18-19H2,(H,30,40)(H,31,34)(H,32,39)/t24-,25+/m0/s1.
What are the key properties of (5R,12S)-12-benzyl-7-[[5-(1H-pyrazol-5-yl)furan-2-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-[[5-(1H-pyrazol-5-yl)furan-2-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 571.64 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,12S)-12-benzyl-7-[[5-(1H-pyrazol-5-yl)furan-2-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 131889109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).