methyl 7-[[4-[(1S)-1-acetamidoethyl]phenyl]methyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylate

C25H31NO3 — CID 145042939

IUPACmethyl 7-[[4-[(1S)-1-acetamidoethyl]phenyl]methyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylate
SMILESCOC(=O)c1cccc2c1CCCC(Cc1ccc([C@H](C)NC(C)=O)cc1)CC2
InChIInChI=1S/C25H31NO3/c1-17(26-18(2)27)21-13-10-20(11-14-21)16-19-6-4-8-23-22(15-12-19)7-5-9-24(23)25(28)29-3/h5,7,9-11,13-14,17,19H,4,6,8,12,15-16H2,1-3H3,(H,26,27)/t17-,19?/m0/s1
InChIKeyDGGWHAPXJLCHNJ-KKFHFHRHSA-N
MW393.53 g/mol
LogP4.80
Rot. Bonds5

About methyl 7-[[4-[(1S)-1-acetamidoethyl]phenyl]methyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylate

methyl 7-[[4-[(1S)-1-acetamidoethyl]phenyl]methyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylate (PubChem CID 145042939) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is methyl 7-[[4-[(1S)-1-acetamidoethyl]phenyl]methyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-[[4-[(1S)-1-acetamidoethyl]phenyl]methyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylate
PubChem CID145042939
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Namemethyl 7-[[4-[(1S)-1-acetamidoethyl]phenyl]methyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylate
SMILESCOC(=O)c1cccc2c1CCCC(Cc1ccc([C@H](C)NC(C)=O)cc1)CC2
InChIInChI=1S/C25H31NO3/c1-17(26-18(2)27)21-13-10-20(11-14-21)16-19-6-4-8-23-22(15-12-19)7-5-9-24(23)25(28)29-3/h5,7,9-11,13-14,17,19H,4,6,8,12,15-16H2,1-3H3,(H,26,27)/t17-,19?/m0/s1
InChIKeyDGGWHAPXJLCHNJ-KKFHFHRHSA-N
XLogP4.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 7-[[4-[(1S)-1-acetamidoethyl]phenyl]methyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylate with MolForge

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Related Compounds

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CID 118940422
methyl N-[1-[4-[[4-[(4-propan-2-yloxyphenyl)methyl]cyclohexylidene]methoxy]phenyl]ethyl]carbamate
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methyl 5-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride
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CID 108902838
N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133228992
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CID 103161396
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N-[(1S)-1-[4-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of methyl 7-[[4-[(1S)-1-acetamidoethyl]phenyl]methyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylate?
The IUPAC name of methyl 7-[[4-[(1S)-1-acetamidoethyl]phenyl]methyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylate (CID 145042939) is methyl 7-[[4-[(1S)-1-acetamidoethyl]phenyl]methyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylate.
What is the SMILES notation for methyl 7-[[4-[(1S)-1-acetamidoethyl]phenyl]methyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylate?
The canonical SMILES for methyl 7-[[4-[(1S)-1-acetamidoethyl]phenyl]methyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylate is COC(=O)c1cccc2c1CCCC(Cc1ccc([C@H](C)NC(C)=O)cc1)CC2.
What is the InChIKey of methyl 7-[[4-[(1S)-1-acetamidoethyl]phenyl]methyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylate?
The InChIKey is DGGWHAPXJLCHNJ-KKFHFHRHSA-N. The full InChI is InChI=1S/C25H31NO3/c1-17(26-18(2)27)21-13-10-20(11-14-21)16-19-6-4-8-23-22(15-12-19)7-5-9-24(23)25(28)29-3/h5,7,9-11,13-14,17,19H,4,6,8,12,15-16H2,1-3H3,(H,26,27)/t17-,19?/m0/s1.
What are the key properties of methyl 7-[[4-[(1S)-1-acetamidoethyl]phenyl]methyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylate?
methyl 7-[[4-[(1S)-1-acetamidoethyl]phenyl]methyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[4-[(1S)-1-acetamidoethyl]phenyl]methyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylate is sourced from PubChem (CID 145042939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).