(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

C35H40N4O4 — CID 146449190

IUPAC(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
SMILESCN(C)C[C@@H]1[C@H](c2ccc(C#Cc3ccccc3)cc2)[C@@H]2CN(C(=O)Nc3ccc(OC4CC4)cc3)C[C@H](O)[C@H](O)CN12
InChIInChI=1S/C35H40N4O4/c1-37(2)20-30-34(26-12-10-25(11-13-26)9-8-24-6-4-3-5-7-24)31-21-38(22-32(40)33(41)23-39(30)31)35(42)36-27-14-16-28(17-15-27)43-29-18-19-29/h3-7,10-17,29-34,40-41H,18-23H2,1-2H3,(H,36,42)/t30-,31+,32+,33-,34+/m1/s1
InChIKeyIQMLGRAUTCZCJJ-YODGASFJSA-N
MW580.73 g/mol
LogP3.60
Rot. Bonds6

About (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

(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 (PubChem CID 146449190) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146449190
Molecular FormulaC35H40N4O4
Molecular Weight580.73 g/mol
Exact Mass580.30
IUPAC Name(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
SMILESCN(C)C[C@@H]1[C@H](c2ccc(C#Cc3ccccc3)cc2)[C@@H]2CN(C(=O)Nc3ccc(OC4CC4)cc3)C[C@H](O)[C@H](O)CN12
InChIInChI=1S/C35H40N4O4/c1-37(2)20-30-34(26-12-10-25(11-13-26)9-8-24-6-4-3-5-7-24)31-21-38(22-32(40)33(41)23-39(30)31)35(42)36-27-14-16-28(17-15-27)43-29-18-19-29/h3-7,10-17,29-34,40-41H,18-23H2,1-2H3,(H,36,42)/t30-,31+,32+,33-,34+/m1/s1
InChIKeyIQMLGRAUTCZCJJ-YODGASFJSA-N
XLogP3.60
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.73
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(8R,10S)-10-[(dimethylamino)methyl]-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 86282873
(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
(3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 165070546
(3R,4S,8R,9R,10S)-9-(4-bromophenyl)-N-(4-cyclopropyloxyphenyl)-3,4-dihydroxy-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 163228463
(3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-10-[[methyl(propan-2-yl)amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 149275526
(3S,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 164982605
(3R,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(3S,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(8R,9R,10S)-3-[(dimethylamino)methyl]-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(8R,9S,10S)-10-[(dimethylamino)methyl]-3-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 164982603
(8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669400
(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
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
(8R,9S,10S)-N-(4-methoxyphenyl)-10-(methylaminomethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 118072222
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C[C@@H]1[C@H](c2ccc(C#Cc3ccccc3)cc2)[C@@H]2CN(C(=O)Nc3ccc(OC4CC4)cc3)C[C@H](O)[C@H](O)CN12.
What is the InChIKey of (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?
The InChIKey is IQMLGRAUTCZCJJ-YODGASFJSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-37(2)20-30-34(26-12-10-25(11-13-26)9-8-24-6-4-3-5-7-24)31-21-38(22-32(40)33(41)23-39(30)31)35(42)36-27-14-16-28(17-15-27)43-29-18-19-29/h3-7,10-17,29-34,40-41H,18-23H2,1-2H3,(H,36,42)/t30-,31+,32+,33-,34+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 580.73 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146449190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).