N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C38H49N5O6 — CID 75492437

IUPACN-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CCN(CCc4ccncc4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C38H49N5O6/c1-26(44)41-31-11-9-28-24-34(47-2)37(48-3)38(49-4)36(28)29-10-12-32(33(45)25-30(29)31)40-16-7-5-6-8-35(46)43-22-20-42(21-23-43)19-15-27-13-17-39-18-14-27/h10,12-14,17-18,24-25,31H,5-9,11,15-16,19-23H2,1-4H3,(H,40,45)(H,41,44)/t31-/m0/s1
InChIKeyLJQGBMYDWHGODB-HKBQPEDESA-N
MW671.84 g/mol
LogP4.62
Rot. Bonds14

About N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 75492437) has the molecular formula C38H49N5O6 and a molecular weight of 671.84 g/mol. Its IUPAC name is N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID75492437
Molecular FormulaC38H49N5O6
Molecular Weight671.84 g/mol
Exact Mass671.37
IUPAC NameN-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CCN(CCc4ccncc4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C38H49N5O6/c1-26(44)41-31-11-9-28-24-34(47-2)37(48-3)38(49-4)36(28)29-10-12-32(33(45)25-30(29)31)40-16-7-5-6-8-35(46)43-22-20-42(21-23-43)19-15-27-13-17-39-18-14-27/h10,12-14,17-18,24-25,31H,5-9,11,15-16,19-23H2,1-4H3,(H,40,45)(H,41,44)/t31-/m0/s1
InChIKeyLJQGBMYDWHGODB-HKBQPEDESA-N
XLogP4.62
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.84
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]hexyl]amino]-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-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 75492437) is N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CCN(CCc4ccncc4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is LJQGBMYDWHGODB-HKBQPEDESA-N. The full InChI is InChI=1S/C38H49N5O6/c1-26(44)41-31-11-9-28-24-34(47-2)37(48-3)38(49-4)36(28)29-10-12-32(33(45)25-30(29)31)40-16-7-5-6-8-35(46)43-22-20-42(21-23-43)19-15-27-13-17-39-18-14-27/h10,12-14,17-18,24-25,31H,5-9,11,15-16,19-23H2,1-4H3,(H,40,45)(H,41,44)/t31-/m0/s1.
What are the key properties of N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 671.84 g/mol, XLogP of 4.62, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 75492437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).