(1S,4S,5S,6R,10R)-4-(aminomethyl)-N-(4-methoxyphenyl)-12,12-dimethyl-5-[4-(2-phenylethynyl)phenyl]-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecane-8-carboxamide

C34H38N4O4 — CID 164732363

IUPAC(1S,4S,5S,6R,10R)-4-(aminomethyl)-N-(4-methoxyphenyl)-12,12-dimethyl-5-[4-(2-phenylethynyl)phenyl]-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecane-8-carboxamide
SMILESCOc1ccc(NC(=O)N2C[C@H]3OC(C)(C)O[C@H]3CN3[C@H](CN)[C@H](c4ccc(C#Cc5ccccc5)cc4)[C@@H]3C2)cc1
InChIInChI=1S/C34H38N4O4/c1-34(2)41-30-21-37(33(39)36-26-15-17-27(40-3)18-16-26)20-29-32(28(19-35)38(29)22-31(30)42-34)25-13-11-24(12-14-25)10-9-23-7-5-4-6-8-23/h4-8,11-18,28-32H,19-22,35H2,1-3H3,(H,36,39)/t28-,29+,30-,31+,32+/m1/s1
InChIKeyFNFYLSKDKAMHAK-OXFURMMHSA-N
MW566.70 g/mol
LogP4.26
Rot. Bonds4

About (1S,4S,5S,6R,10R)-4-(aminomethyl)-N-(4-methoxyphenyl)-12,12-dimethyl-5-[4-(2-phenylethynyl)phenyl]-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecane-8-carboxamide

(1S,4S,5S,6R,10R)-4-(aminomethyl)-N-(4-methoxyphenyl)-12,12-dimethyl-5-[4-(2-phenylethynyl)phenyl]-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecane-8-carboxamide (PubChem CID 164732363) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is (1S,4S,5S,6R,10R)-4-(aminomethyl)-N-(4-methoxyphenyl)-12,12-dimethyl-5-[4-(2-phenylethynyl)phenyl]-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecane-8-carboxamide.

Molecular Properties

Compound Name(1S,4S,5S,6R,10R)-4-(aminomethyl)-N-(4-methoxyphenyl)-12,12-dimethyl-5-[4-(2-phenylethynyl)phenyl]-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecane-8-carboxamide
PubChem CID164732363
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC Name(1S,4S,5S,6R,10R)-4-(aminomethyl)-N-(4-methoxyphenyl)-12,12-dimethyl-5-[4-(2-phenylethynyl)phenyl]-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecane-8-carboxamide
SMILESCOc1ccc(NC(=O)N2C[C@H]3OC(C)(C)O[C@H]3CN3[C@H](CN)[C@H](c4ccc(C#Cc5ccccc5)cc4)[C@@H]3C2)cc1
InChIInChI=1S/C34H38N4O4/c1-34(2)41-30-21-37(33(39)36-26-15-17-27(40-3)18-16-26)20-29-32(28(19-35)38(29)22-31(30)42-34)25-13-11-24(12-14-25)10-9-23-7-5-4-6-8-23/h4-8,11-18,28-32H,19-22,35H2,1-3H3,(H,36,39)/t28-,29+,30-,31+,32+/m1/s1
InChIKeyFNFYLSKDKAMHAK-OXFURMMHSA-N
XLogP4.26
TPSA89.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,4S,5S,6R,10R)-4-(aminomethyl)-N-(4-methoxyphenyl)-12,12-dimethyl-5-[4-(2-phenylethynyl)phenyl]-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecane-8-carboxamide with MolForge

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Related Compounds

(8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669400
2-[(8R,9S,10R)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]acetic acid
CID 122600382
(3S,4R,8R,9S,10R)-9-(4-bromophenyl)-10-ethyl-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(1S,4R,5S,6R,10R)-5-(4-bromophenyl)-4-ethyl-N-(4-methoxyphenyl)-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;(1S,4R,5S,6R,10R)-4-ethyl-N-(4-methoxyphenyl)-5-[4-(2-phenylethynyl)phenyl]-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;ethynylbenzene
CID 160855120
(8R,9S,10S)-N-(4-methoxyphenyl)-10-(methylaminomethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 118072222
(8R,9S,10S)-10-[(dimethylamino)methyl]-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 118065266
(8R,10S)-10-[(dimethylamino)methyl]-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 86282873
(3S,4R,8R,9S,10S)-9-(4-bromophenyl)-10-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(1S,4S,5S,6R,10R)-5-(4-bromophenyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methoxyphenyl)-12,12-dimethyl-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecane-8-carboxamide;oxolan-2-ol
CID 164947731
[10-(aminomethyl)-9-(4-bromophenyl)-6-[(4-methoxyphenyl)carbamoyl]-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate
CID 135338352
(8R,9R,10S)-9-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 118072280
(8R,9R,10R)-N-(4-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668878
(3R,4S,8R,9S,10S)-N-(4-cyclopropyloxyphenyl)-10-[(dimethylamino)methyl]-3,4-dihydroxy-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 146449190
(3Z,8R,9R,10S)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide
CID 159665413

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,6R,10R)-4-(aminomethyl)-N-(4-methoxyphenyl)-12,12-dimethyl-5-[4-(2-phenylethynyl)phenyl]-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecane-8-carboxamide?
The IUPAC name of (1S,4S,5S,6R,10R)-4-(aminomethyl)-N-(4-methoxyphenyl)-12,12-dimethyl-5-[4-(2-phenylethynyl)phenyl]-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecane-8-carboxamide (CID 164732363) is (1S,4S,5S,6R,10R)-4-(aminomethyl)-N-(4-methoxyphenyl)-12,12-dimethyl-5-[4-(2-phenylethynyl)phenyl]-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecane-8-carboxamide.
What is the SMILES notation for (1S,4S,5S,6R,10R)-4-(aminomethyl)-N-(4-methoxyphenyl)-12,12-dimethyl-5-[4-(2-phenylethynyl)phenyl]-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecane-8-carboxamide?
The canonical SMILES for (1S,4S,5S,6R,10R)-4-(aminomethyl)-N-(4-methoxyphenyl)-12,12-dimethyl-5-[4-(2-phenylethynyl)phenyl]-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecane-8-carboxamide is COc1ccc(NC(=O)N2C[C@H]3OC(C)(C)O[C@H]3CN3[C@H](CN)[C@H](c4ccc(C#Cc5ccccc5)cc4)[C@@H]3C2)cc1.
What is the InChIKey of (1S,4S,5S,6R,10R)-4-(aminomethyl)-N-(4-methoxyphenyl)-12,12-dimethyl-5-[4-(2-phenylethynyl)phenyl]-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecane-8-carboxamide?
The InChIKey is FNFYLSKDKAMHAK-OXFURMMHSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-34(2)41-30-21-37(33(39)36-26-15-17-27(40-3)18-16-26)20-29-32(28(19-35)38(29)22-31(30)42-34)25-13-11-24(12-14-25)10-9-23-7-5-4-6-8-23/h4-8,11-18,28-32H,19-22,35H2,1-3H3,(H,36,39)/t28-,29+,30-,31+,32+/m1/s1.
What are the key properties of (1S,4S,5S,6R,10R)-4-(aminomethyl)-N-(4-methoxyphenyl)-12,12-dimethyl-5-[4-(2-phenylethynyl)phenyl]-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecane-8-carboxamide?
(1S,4S,5S,6R,10R)-4-(aminomethyl)-N-(4-methoxyphenyl)-12,12-dimethyl-5-[4-(2-phenylethynyl)phenyl]-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecane-8-carboxamide has a molecular weight of 566.70 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,6R,10R)-4-(aminomethyl)-N-(4-methoxyphenyl)-12,12-dimethyl-5-[4-(2-phenylethynyl)phenyl]-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecane-8-carboxamide is sourced from PubChem (CID 164732363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).