N-[10-[[2-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C35H39N5O6 — CID 163091843

IUPACN-[10-[[2-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCCCC3c3nc4ccccc4[nH]3)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C35H39N5O6/c1-20(41)37-24-14-12-21-17-30(44-2)33(45-3)34(46-4)32(21)22-13-15-27(29(42)18-23(22)24)36-19-31(43)40-16-8-7-11-28(40)35-38-25-9-5-6-10-26(25)39-35/h5-6,9-10,13,15,17-18,24,28H,7-8,11-12,14,16,19H2,1-4H3,(H,36,42)(H,37,41)(H,38,39)
InChIKeyFTURAYVUIFPWGS-UHFFFAOYSA-N
MW625.73 g/mol
LogP4.91
Rot. Bonds8

About N-[10-[[2-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[10-[[2-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 163091843) has the molecular formula C35H39N5O6 and a molecular weight of 625.73 g/mol. Its IUPAC name is N-[10-[[2-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[10-[[2-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID163091843
Molecular FormulaC35H39N5O6
Molecular Weight625.73 g/mol
Exact Mass625.29
IUPAC NameN-[10-[[2-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCCCC3c3nc4ccccc4[nH]3)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C35H39N5O6/c1-20(41)37-24-14-12-21-17-30(44-2)33(45-3)34(46-4)32(21)22-13-15-27(29(42)18-23(22)24)36-19-31(43)40-16-8-7-11-28(40)35-38-25-9-5-6-10-26(25)39-35/h5-6,9-10,13,15,17-18,24,28H,7-8,11-12,14,16,19H2,1-4H3,(H,36,42)(H,37,41)(H,38,39)
InChIKeyFTURAYVUIFPWGS-UHFFFAOYSA-N
XLogP4.91
TPSA134.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.73
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[10-[[2-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[10-[[2-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[10-[[2-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 163091843) is N-[10-[[2-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for N-[10-[[2-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[10-[[2-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCCCC3c3nc4ccccc4[nH]3)c(=O)cc1C(NC(C)=O)CC2.
What is the InChIKey of N-[10-[[2-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is FTURAYVUIFPWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O6/c1-20(41)37-24-14-12-21-17-30(44-2)33(45-3)34(46-4)32(21)22-13-15-27(29(42)18-23(22)24)36-19-31(43)40-16-8-7-11-28(40)35-38-25-9-5-6-10-26(25)39-35/h5-6,9-10,13,15,17-18,24,28H,7-8,11-12,14,16,19H2,1-4H3,(H,36,42)(H,37,41)(H,38,39).
What are the key properties of N-[10-[[2-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[10-[[2-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 625.73 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[10-[[2-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 163091843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).