methyl N-[1-[3-[7-(6-bromonaphthalen-2-yl)-3,4,5,6-tetrahydroazocin-2-yl]cyclohexyl]-3-methyl-1-oxobutan-2-yl]carbamate

C30H37BrN2O3 — CID 91573398

IUPACmethyl N-[1-[3-[7-(6-bromonaphthalen-2-yl)-3,4,5,6-tetrahydroazocin-2-yl]cyclohexyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)C1CCCC(/C2=N/C=C(c3ccc4cc(Br)ccc4c3)CCCC2)C1)C(C)C
InChIInChI=1S/C30H37BrN2O3/c1-19(2)28(33-30(35)36-3)29(34)24-9-6-8-23(16-24)27-10-5-4-7-25(18-32-27)21-11-12-22-17-26(31)14-13-20(22)15-21/h11-15,17-19,23-24,28H,4-10,16H2,1-3H3,(H,33,35)/b25-18?,32-27+
InChIKeyIYOJKYBEUIUYED-HMPJTXQDSA-N
MW553.54 g/mol
LogP7.71
Rot. Bonds6

About methyl N-[1-[3-[7-(6-bromonaphthalen-2-yl)-3,4,5,6-tetrahydroazocin-2-yl]cyclohexyl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[3-[7-(6-bromonaphthalen-2-yl)-3,4,5,6-tetrahydroazocin-2-yl]cyclohexyl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91573398) has the molecular formula C30H37BrN2O3 and a molecular weight of 553.54 g/mol. Its IUPAC name is methyl N-[1-[3-[7-(6-bromonaphthalen-2-yl)-3,4,5,6-tetrahydroazocin-2-yl]cyclohexyl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[3-[7-(6-bromonaphthalen-2-yl)-3,4,5,6-tetrahydroazocin-2-yl]cyclohexyl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID91573398
Molecular FormulaC30H37BrN2O3
Molecular Weight553.54 g/mol
Exact Mass552.20
IUPAC Namemethyl N-[1-[3-[7-(6-bromonaphthalen-2-yl)-3,4,5,6-tetrahydroazocin-2-yl]cyclohexyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)C1CCCC(/C2=N/C=C(c3ccc4cc(Br)ccc4c3)CCCC2)C1)C(C)C
InChIInChI=1S/C30H37BrN2O3/c1-19(2)28(33-30(35)36-3)29(34)24-9-6-8-23(16-24)27-10-5-4-7-25(18-32-27)21-11-12-22-17-26(31)14-13-20(22)15-21/h11-15,17-19,23-24,28H,4-10,16H2,1-3H3,(H,33,35)/b25-18?,32-27+
InChIKeyIYOJKYBEUIUYED-HMPJTXQDSA-N
XLogP7.71
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.54
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl N-[1-[3-[7-(6-bromonaphthalen-2-yl)-3,4,5,6-tetrahydroazocin-2-yl]cyclohexyl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58545509
methyl N-[1-[2-[6-(6-bromonaphthalen-2-yl)-5-methyl-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123863298
methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 140662123
methyl N-[(2S)-1-[(2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 157180056
methyl N-[1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 157483137

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[3-[7-(6-bromonaphthalen-2-yl)-3,4,5,6-tetrahydroazocin-2-yl]cyclohexyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[3-[7-(6-bromonaphthalen-2-yl)-3,4,5,6-tetrahydroazocin-2-yl]cyclohexyl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91573398) is methyl N-[1-[3-[7-(6-bromonaphthalen-2-yl)-3,4,5,6-tetrahydroazocin-2-yl]cyclohexyl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[3-[7-(6-bromonaphthalen-2-yl)-3,4,5,6-tetrahydroazocin-2-yl]cyclohexyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[3-[7-(6-bromonaphthalen-2-yl)-3,4,5,6-tetrahydroazocin-2-yl]cyclohexyl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)C1CCCC(/C2=N/C=C(c3ccc4cc(Br)ccc4c3)CCCC2)C1)C(C)C.
What is the InChIKey of methyl N-[1-[3-[7-(6-bromonaphthalen-2-yl)-3,4,5,6-tetrahydroazocin-2-yl]cyclohexyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IYOJKYBEUIUYED-HMPJTXQDSA-N. The full InChI is InChI=1S/C30H37BrN2O3/c1-19(2)28(33-30(35)36-3)29(34)24-9-6-8-23(16-24)27-10-5-4-7-25(18-32-27)21-11-12-22-17-26(31)14-13-20(22)15-21/h11-15,17-19,23-24,28H,4-10,16H2,1-3H3,(H,33,35)/b25-18?,32-27+.
What are the key properties of methyl N-[1-[3-[7-(6-bromonaphthalen-2-yl)-3,4,5,6-tetrahydroazocin-2-yl]cyclohexyl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[3-[7-(6-bromonaphthalen-2-yl)-3,4,5,6-tetrahydroazocin-2-yl]cyclohexyl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 553.54 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[3-[7-(6-bromonaphthalen-2-yl)-3,4,5,6-tetrahydroazocin-2-yl]cyclohexyl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91573398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).