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

C33H36N6O7 — CID 126417660

IUPAC2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide
SMILESCOCc1nc(-c2cccc(NC(=O)CNc3ccc4c(cc3=O)[C@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c2)n[nH]1
InChIInChI=1S/C33H36N6O7/c1-18(40)35-24-11-9-19-14-27(44-3)31(45-4)32(46-5)30(19)22-10-12-25(26(41)15-23(22)24)34-16-29(42)36-21-8-6-7-20(13-21)33-37-28(17-43-2)38-39-33/h6-8,10,12-15,24H,9,11,16-17H2,1-5H3,(H,34,41)(H,35,40)(H,36,42)(H,37,38,39)/t24-/m1/s1
InChIKeyNRCPISHKHRWCBP-XMMPIXPASA-N
MW628.69 g/mol
LogP3.85
Rot. Bonds11

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

2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide (PubChem CID 126417660) has the molecular formula C33H36N6O7 and a molecular weight of 628.69 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-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]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-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide
PubChem CID126417660
Molecular FormulaC33H36N6O7
Molecular Weight628.69 g/mol
Exact Mass628.26
IUPAC Name2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide
SMILESCOCc1nc(-c2cccc(NC(=O)CNc3ccc4c(cc3=O)[C@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c2)n[nH]1
InChIInChI=1S/C33H36N6O7/c1-18(40)35-24-11-9-19-14-27(44-3)31(45-4)32(46-5)30(19)22-10-12-25(26(41)15-23(22)24)34-16-29(42)36-21-8-6-7-20(13-21)33-37-28(17-43-2)38-39-33/h6-8,10,12-15,24H,9,11,16-17H2,1-5H3,(H,34,41)(H,35,40)(H,36,42)(H,37,38,39)/t24-/m1/s1
InChIKeyNRCPISHKHRWCBP-XMMPIXPASA-N
XLogP3.85
TPSA165.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.69
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide with MolForge

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Related Compounds

4-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]amino]benzamide
CID 163088031
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
CID 127253215
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-methoxyphenyl)acetamide
CID 163003801
4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[3-(2-methyltetrazol-5-yl)phenyl]butanamide
CID 163090256
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(6-methoxy-3-pyridinyl)acetamide
CID 75492259
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide
CID 75491391
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-propan-2-ylacetamide
CID 162892834
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(7-methoxyquinolin-3-yl)acetamide
CID 163088412
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)acetamide
CID 99998756
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
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 162965451
N-[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6992961

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-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]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-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide (CID 126417660) is 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]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-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]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-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide is COCc1nc(-c2cccc(NC(=O)CNc3ccc4c(cc3=O)[C@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c2)n[nH]1.
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-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide?
The InChIKey is NRCPISHKHRWCBP-XMMPIXPASA-N. The full InChI is InChI=1S/C33H36N6O7/c1-18(40)35-24-11-9-19-14-27(44-3)31(45-4)32(46-5)30(19)22-10-12-25(26(41)15-23(22)24)34-16-29(42)36-21-8-6-7-20(13-21)33-37-28(17-43-2)38-39-33/h6-8,10,12-15,24H,9,11,16-17H2,1-5H3,(H,34,41)(H,35,40)(H,36,42)(H,37,38,39)/t24-/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-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide?
2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide has a molecular weight of 628.69 g/mol, XLogP of 3.85, 11 rotatable bonds, 4 hydrogen bond donors, and 10 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-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 126417660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).