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

C31H34N2O5 — CID 6573057

IUPACN-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@H]3CCCc4ccccc43)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C31H34N2O5/c1-18(34)32-25-14-12-20-16-28(36-2)30(37-3)31(38-4)29(20)22-13-15-26(27(35)17-23(22)25)33-24-11-7-9-19-8-5-6-10-21(19)24/h5-6,8,10,13,15-17,24-25H,7,9,11-12,14H2,1-4H3,(H,32,34)(H,33,35)/t24-,25-/m0/s1
InChIKeyLWLVWAGXBPJMRS-DQEYMECFSA-N
MW514.62 g/mol
LogP5.35
Rot. Bonds6

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

N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 6573057) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID6573057
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC NameN-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@H]3CCCc4ccccc43)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C31H34N2O5/c1-18(34)32-25-14-12-20-16-28(36-2)30(37-3)31(38-4)29(20)22-13-15-26(27(35)17-23(22)25)33-24-11-7-9-19-8-5-6-10-21(19)24/h5-6,8,10,13,15-17,24-25H,7,9,11-12,14H2,1-4H3,(H,32,34)(H,33,35)/t24-,25-/m0/s1
InChIKeyLWLVWAGXBPJMRS-DQEYMECFSA-N
XLogP5.35
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(7S)-10-(cycloheptylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6576443
N-[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6992961
N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid
CID 10366790
N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6575447
N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 4678313
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
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
N-[(7S)-1,2,3-trimethoxy-10-oxo-9-phenyl-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10456180
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-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid
CID 71825880

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 6573057) is N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]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-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H]3CCCc4ccccc43)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is LWLVWAGXBPJMRS-DQEYMECFSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-18(34)32-25-14-12-20-16-28(36-2)30(37-3)31(38-4)29(20)22-13-15-26(27(35)17-23(22)25)33-24-11-7-9-19-8-5-6-10-21(19)24/h5-6,8,10,13,15-17,24-25H,7,9,11-12,14H2,1-4H3,(H,32,34)(H,33,35)/t24-,25-/m0/s1.
What are the key properties of N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 514.62 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 6573057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).