(3S,8R,10S)-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C19H30N4O4 — CID 170099301

IUPAC(3S,8R,10S)-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESCOc1ccc(NC(=O)N2CC(O)[C@@H](O)CN3[C@H](C[C@H]3CN(C)C)C2)cc1
InChIInChI=1S/C19H30N4O4/c1-21(2)9-14-8-15-10-22(11-17(24)18(25)12-23(14)15)19(26)20-13-4-6-16(27-3)7-5-13/h4-7,14-15,17-18,24-25H,8-12H2,1-3H3,(H,20,26)/t14-,15+,17?,18-/m0/s1
InChIKeyQZMDFDIWHKXHCK-MPBLMAKGSA-N
MW378.47 g/mol
LogP0.27
Rot. Bonds4

About (3S,8R,10S)-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(3S,8R,10S)-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 170099301) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is (3S,8R,10S)-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

Compound Name(3S,8R,10S)-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
PubChem CID170099301
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Name(3S,8R,10S)-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESCOc1ccc(NC(=O)N2CC(O)[C@@H](O)CN3[C@H](C[C@H]3CN(C)C)C2)cc1
InChIInChI=1S/C19H30N4O4/c1-21(2)9-14-8-15-10-22(11-17(24)18(25)12-23(14)15)19(26)20-13-4-6-16(27-3)7-5-13/h4-7,14-15,17-18,24-25H,8-12H2,1-3H3,(H,20,26)/t14-,15+,17?,18-/m0/s1
InChIKeyQZMDFDIWHKXHCK-MPBLMAKGSA-N
XLogP0.27
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(8R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;2-phenylethynylbenzene
CID 142437196
2-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116681654
(8R,10S)-4-(dimethylamino)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;2-phenylethynylbenzene
CID 142437139
(8R,10S)-3-(hydroxymethyl)-N-(4-methoxyphenyl)-10-[[methyl-[[3-(2-phenylethynyl)phenyl]methyl]amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 166841901
3-[bis(2-methylpropyl)amino]-N-(4-methoxyphenyl)azetidine-1-carboxamide
CID 23140249
2-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64618602
(1S,5R)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 72930401
3-(hydroxymethyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 62372910
3-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-(4-methoxyphenyl)azetidine-1-carboxamide
CID 121155297
4-(methoxymethyl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 121091713
(3S)-3-hydroxy-N-[4-(4-methoxyphenyl)sulfanylphenyl]pyrrolidine-1-carboxamide
CID 124567707
(2S)-2-[2-(dimethylamino)ethyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 97331505

Frequently Asked Questions

What is the IUPAC name of (3S,8R,10S)-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The IUPAC name of (3S,8R,10S)-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 170099301) is (3S,8R,10S)-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.
What is the SMILES notation for (3S,8R,10S)-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The canonical SMILES for (3S,8R,10S)-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is COc1ccc(NC(=O)N2CC(O)[C@@H](O)CN3[C@H](C[C@H]3CN(C)C)C2)cc1.
What is the InChIKey of (3S,8R,10S)-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The InChIKey is QZMDFDIWHKXHCK-MPBLMAKGSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-21(2)9-14-8-15-10-22(11-17(24)18(25)12-23(14)15)19(26)20-13-4-6-16(27-3)7-5-13/h4-7,14-15,17-18,24-25H,8-12H2,1-3H3,(H,20,26)/t14-,15+,17?,18-/m0/s1.
What are the key properties of (3S,8R,10S)-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
(3S,8R,10S)-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 378.47 g/mol, XLogP of 0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,10S)-10-[(dimethylamino)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 170099301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).