2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetamide

C31H39N5O6 — CID 125286186

IUPAC2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3c(C)nn(C(C)C)c3C)c(=O)cc1[C@H](NC(C)=O)CC2
InChIInChI=1S/C31H39N5O6/c1-16(2)36-18(4)29(17(3)35-36)34-27(39)15-32-24-12-10-21-22(14-25(24)38)23(33-19(5)37)11-9-20-13-26(40-6)30(41-7)31(42-8)28(20)21/h10,12-14,16,23H,9,11,15H2,1-8H3,(H,32,38)(H,33,37)(H,34,39)/t23-/m1/s1
InChIKeyZMHFDABCRSZVDE-HSZRJFAPSA-N
MW577.68 g/mol
LogP4.31
Rot. Bonds9

About 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetamide

2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetamide (PubChem CID 125286186) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetamide
PubChem CID125286186
Molecular FormulaC31H39N5O6
Molecular Weight577.68 g/mol
Exact Mass577.29
IUPAC Name2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3c(C)nn(C(C)C)c3C)c(=O)cc1[C@H](NC(C)=O)CC2
InChIInChI=1S/C31H39N5O6/c1-16(2)36-18(4)29(17(3)35-36)34-27(39)15-32-24-12-10-21-22(14-25(24)38)23(33-19(5)37)11-9-20-13-26(40-6)30(41-7)31(42-8)28(20)21/h10,12-14,16,23H,9,11,15H2,1-8H3,(H,32,38)(H,33,37)(H,34,39)/t23-/m1/s1
InChIKeyZMHFDABCRSZVDE-HSZRJFAPSA-N
XLogP4.31
TPSA132.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetamide (CID 125286186) is 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3c(C)nn(C(C)C)c3C)c(=O)cc1[C@H](NC(C)=O)CC2.
What is the InChIKey of 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetamide?
The InChIKey is ZMHFDABCRSZVDE-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H39N5O6/c1-16(2)36-18(4)29(17(3)35-36)34-27(39)15-32-24-12-10-21-22(14-25(24)38)23(33-19(5)37)11-9-20-13-26(40-6)30(41-7)31(42-8)28(20)21/h10,12-14,16,23H,9,11,15H2,1-8H3,(H,32,38)(H,33,37)(H,34,39)/t23-/m1/s1.
What are the key properties of 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetamide?
2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetamide has a molecular weight of 577.68 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetamide is sourced from PubChem (CID 125286186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).