methyl 5'-[2,3-dimethyl-4-(methylamino)butyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C28H38N2O3 — CID 130382137

IUPACmethyl 5'-[2,3-dimethyl-4-(methylamino)butyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
SMILESCNCC(C)C(C)CN1CC2(CCCc3cc(C)ccc32)COc2ccc(C(=O)OC)cc21
InChIInChI=1S/C28H38N2O3/c1-19-8-10-24-22(13-19)7-6-12-28(24)17-30(16-21(3)20(2)15-29-4)25-14-23(27(31)32-5)9-11-26(25)33-18-28/h8-11,13-14,20-21,29H,6-7,12,15-18H2,1-5H3
InChIKeyIKUCNPIIICWOSF-UHFFFAOYSA-N
MW450.62 g/mol
LogP4.75
Rot. Bonds6

About methyl 5'-[2,3-dimethyl-4-(methylamino)butyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

methyl 5'-[2,3-dimethyl-4-(methylamino)butyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 130382137) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is methyl 5'-[2,3-dimethyl-4-(methylamino)butyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

Compound Namemethyl 5'-[2,3-dimethyl-4-(methylamino)butyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
PubChem CID130382137
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Namemethyl 5'-[2,3-dimethyl-4-(methylamino)butyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
SMILESCNCC(C)C(C)CN1CC2(CCCc3cc(C)ccc32)COc2ccc(C(=O)OC)cc21
InChIInChI=1S/C28H38N2O3/c1-19-8-10-24-22(13-19)7-6-12-28(24)17-30(16-21(3)20(2)15-29-4)25-14-23(27(31)32-5)9-11-26(25)33-18-28/h8-11,13-14,20-21,29H,6-7,12,15-18H2,1-5H3
InChIKeyIKUCNPIIICWOSF-UHFFFAOYSA-N
XLogP4.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5'-[2,3-dimethyl-4-(methylamino)butyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate with MolForge

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Related Compounds

methyl 7-chloro-5'-[(2-formylcyclobutyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 137398486
methyl 5'-[[(1R,2R)-2-(acetyloxymethyl)cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 140924975
methyl (4S)-5'-[[(1R,2R)-2-(acetyloxymethyl)cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 118910211
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S)-1-oxopent-3-yn-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 167081320
methyl (4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665707
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3R,4R)-3-methyl-4-sulfamoylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 158838067
(2S,3R)-5-[[(1R,2R)-2-[[(4S)-7-chloro-7'-methoxycarbonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]methylamino]-3-methyl-5-oxopentane-2-sulfinic acid
CID 162456279
(2R,3S)-5-[[(1R,2R)-2-[[(4S)-7-chloro-7'-methoxycarbonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]methyl-methylamino]-3-methyl-5-oxopentane-2-sulfinic acid
CID 161005133
2-methylpropyl (4S)-7-chloro-5'-[[(1R,2S)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166674596
methyl (4S)-7-chloro-5'-[[(2R,3S)-2-[(1S)-1-methoxyprop-2-enyl]oxolan-3-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 171770433
sodium (2R,3S)-5-[[(1R,2R)-2-[[(4S)-7-chloro-7'-methoxycarbonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]methyl-methylamino]-3-methyl-5-oxopentane-2-sulfinate
CID 162456652
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,6S)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 162456775

Frequently Asked Questions

What is the IUPAC name of methyl 5'-[2,3-dimethyl-4-(methylamino)butyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The IUPAC name of methyl 5'-[2,3-dimethyl-4-(methylamino)butyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 130382137) is methyl 5'-[2,3-dimethyl-4-(methylamino)butyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.
What is the SMILES notation for methyl 5'-[2,3-dimethyl-4-(methylamino)butyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The canonical SMILES for methyl 5'-[2,3-dimethyl-4-(methylamino)butyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is CNCC(C)C(C)CN1CC2(CCCc3cc(C)ccc32)COc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 5'-[2,3-dimethyl-4-(methylamino)butyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The InChIKey is IKUCNPIIICWOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-19-8-10-24-22(13-19)7-6-12-28(24)17-30(16-21(3)20(2)15-29-4)25-14-23(27(31)32-5)9-11-26(25)33-18-28/h8-11,13-14,20-21,29H,6-7,12,15-18H2,1-5H3.
What are the key properties of methyl 5'-[2,3-dimethyl-4-(methylamino)butyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
methyl 5'-[2,3-dimethyl-4-(methylamino)butyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 450.62 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5'-[2,3-dimethyl-4-(methylamino)butyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 130382137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).