N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide

C26H25ClN2O6 — CID 50943703

IUPACN-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide
SMILESCOc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccncc1)CC2
InChIInChI=1S/C26H25ClN2O6/c1-32-20-8-6-15-17(13-19(20)30)18(29-26(31)14-9-11-28-12-10-14)7-5-16-21(15)23(33-2)25(35-4)24(34-3)22(16)27/h6,8-13,18H,5,7H2,1-4H3,(H,29,31)/t18-/m0/s1
InChIKeyMMJBKQJDINUAND-SFHVURJKSA-N
MW496.95 g/mol
LogP4.21
Rot. Bonds6

About N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide

N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide (PubChem CID 50943703) has the molecular formula C26H25ClN2O6 and a molecular weight of 496.95 g/mol. Its IUPAC name is N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide
PubChem CID50943703
Molecular FormulaC26H25ClN2O6
Molecular Weight496.95 g/mol
Exact Mass496.14
IUPAC NameN-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide
SMILESCOc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccncc1)CC2
InChIInChI=1S/C26H25ClN2O6/c1-32-20-8-6-15-17(13-19(20)30)18(29-26(31)14-9-11-28-12-10-14)7-5-16-21(15)23(33-2)25(35-4)24(34-3)22(16)27/h6,8-13,18H,5,7H2,1-4H3,(H,29,31)/t18-/m0/s1
InChIKeyMMJBKQJDINUAND-SFHVURJKSA-N
XLogP4.21
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-methoxybenzamide
CID 90665433
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2,4,6-trimethylbenzamide
CID 50943237
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclohexanecarboxamide
CID 90665426
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-nitrobenzamide
CID 50943084
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 50943622
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-phenoxyacetamide
CID 50943788
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]piperidine-1-carbothioamide
CID 50943010
N-[(7S)-4-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 53248963
N-[(7S)-4-fluoro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 50943468
N-[(7S)-4-amino-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 50943541
3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea
CID 50943315
3-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea
CID 162673230

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide (CID 50943703) is N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide is COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccncc1)CC2.
What is the InChIKey of N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide?
The InChIKey is MMJBKQJDINUAND-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25ClN2O6/c1-32-20-8-6-15-17(13-19(20)30)18(29-26(31)14-9-11-28-12-10-14)7-5-16-21(15)23(33-2)25(35-4)24(34-3)22(16)27/h6,8-13,18H,5,7H2,1-4H3,(H,29,31)/t18-/m0/s1.
What are the key properties of N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide?
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide has a molecular weight of 496.95 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide is sourced from PubChem (CID 50943703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).