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

C33H37N9O5 — CID 131936250

IUPAC(5R,12S)-12-benzyl-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
SMILESCOc1nc2ccccc2nc1CCC(=O)N1CCN2C(=O)[C@H](Cc3ccccc3)NC(=O)CCCn3cc(nn3)CNC(=O)[C@H]2C1
InChIInChI=1S/C33H37N9O5/c1-47-32-26(35-24-10-5-6-11-25(24)37-32)13-14-30(44)40-16-17-42-28(21-40)31(45)34-19-23-20-41(39-38-23)15-7-12-29(43)36-27(33(42)46)18-22-8-3-2-4-9-22/h2-6,8-11,20,27-28H,7,12-19,21H2,1H3,(H,34,45)(H,36,43)/t27-,28+/m0/s1
InChIKeyPVPAETIWJZUQLW-WUFINQPMSA-N
MW639.72 g/mol
LogP1.04
Rot. Bonds6

About (5R,12S)-12-benzyl-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-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-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione (PubChem CID 131936250) has the molecular formula C33H37N9O5 and a molecular weight of 639.72 g/mol. Its IUPAC name is (5R,12S)-12-benzyl-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-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-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
PubChem CID131936250
Molecular FormulaC33H37N9O5
Molecular Weight639.72 g/mol
Exact Mass639.29
IUPAC Name(5R,12S)-12-benzyl-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
SMILESCOc1nc2ccccc2nc1CCC(=O)N1CCN2C(=O)[C@H](Cc3ccccc3)NC(=O)CCCn3cc(nn3)CNC(=O)[C@H]2C1
InChIInChI=1S/C33H37N9O5/c1-47-32-26(35-24-10-5-6-11-25(24)37-32)13-14-30(44)40-16-17-42-28(21-40)31(45)34-19-23-20-41(39-38-23)15-7-12-29(43)36-27(33(42)46)18-22-8-3-2-4-9-22/h2-6,8-11,20,27-28H,7,12-19,21H2,1H3,(H,34,45)(H,36,43)/t27-,28+/m0/s1
InChIKeyPVPAETIWJZUQLW-WUFINQPMSA-N
XLogP1.04
TPSA164.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.72
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (5R,12S)-12-benzyl-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-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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Frequently Asked Questions

What is the IUPAC name of (5R,12S)-12-benzyl-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-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-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione (CID 131936250) is (5R,12S)-12-benzyl-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-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-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-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-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione is COc1nc2ccccc2nc1CCC(=O)N1CCN2C(=O)[C@H](Cc3ccccc3)NC(=O)CCCn3cc(nn3)CNC(=O)[C@H]2C1.
What is the InChIKey of (5R,12S)-12-benzyl-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-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 PVPAETIWJZUQLW-WUFINQPMSA-N. The full InChI is InChI=1S/C33H37N9O5/c1-47-32-26(35-24-10-5-6-11-25(24)37-32)13-14-30(44)40-16-17-42-28(21-40)31(45)34-19-23-20-41(39-38-23)15-7-12-29(43)36-27(33(42)46)18-22-8-3-2-4-9-22/h2-6,8-11,20,27-28H,7,12-19,21H2,1H3,(H,34,45)(H,36,43)/t27-,28+/m0/s1.
What are the key properties of (5R,12S)-12-benzyl-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-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-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-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 639.72 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,12S)-12-benzyl-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-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 131936250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).