(12R)-5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide

C21H23N3O3 — CID 23729609

IUPAC(12R)-5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
SMILESCc1nc2c3c(c(C(=O)N(C)C)cn2c1CO)CC[C@H](c1ccccc1)O3
InChIInChI=1S/C21H23N3O3/c1-13-17(12-25)24-11-16(21(26)23(2)3)15-9-10-18(14-7-5-4-6-8-14)27-19(15)20(24)22-13/h4-8,11,18,25H,9-10,12H2,1-3H3/t18-/m1/s1
InChIKeyPBRZNITWPNRFBK-GOSISDBHSA-N
MW365.43 g/mol
LogP2.90
Rot. Bonds3

About (12R)-5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide

(12R)-5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide (PubChem CID 23729609) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (12R)-5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide.

Molecular Properties

Compound Name(12R)-5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
PubChem CID23729609
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(12R)-5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
SMILESCc1nc2c3c(c(C(=O)N(C)C)cn2c1CO)CC[C@H](c1ccccc1)O3
InChIInChI=1S/C21H23N3O3/c1-13-17(12-25)24-11-16(21(26)23(2)3)15-9-10-18(14-7-5-4-6-8-14)27-19(15)20(24)22-13/h4-8,11,18,25H,9-10,12H2,1-3H3/t18-/m1/s1
InChIKeyPBRZNITWPNRFBK-GOSISDBHSA-N
XLogP2.90
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (12R)-5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide with MolForge

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Related Compounds

5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
CID 23730962
(12R)-5-ethyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
CID 23729611
5-ethenyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
CID 23731080
(12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbothioamide
CID 87834010
N,N,2-trimethyl-8-phenyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazole-5-carboxamide
CID 69135096
N,N,2,3-tetramethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-6-carboxamide
CID 11484848
7-ethyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxylic acid
CID 69437247
2-cyclopropyl-N,N,3-trimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 69135071
(8S)-N,N,2-trimethyl-8-phenyl-3-(2-trimethylsilylethoxymethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 15604455
2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carbothioic S-acid
CID 87846358
(8S)-8-(2-ethylphenyl)-N,N,2,3-tetramethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 15602799
ethyl 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylate
CID 69135072

Frequently Asked Questions

What is the IUPAC name of (12R)-5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The IUPAC name of (12R)-5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide (CID 23729609) is (12R)-5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide.
What is the SMILES notation for (12R)-5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The canonical SMILES for (12R)-5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide is Cc1nc2c3c(c(C(=O)N(C)C)cn2c1CO)CC[C@H](c1ccccc1)O3.
What is the InChIKey of (12R)-5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The InChIKey is PBRZNITWPNRFBK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-13-17(12-25)24-11-16(21(26)23(2)3)15-9-10-18(14-7-5-4-6-8-14)27-19(15)20(24)22-13/h4-8,11,18,25H,9-10,12H2,1-3H3/t18-/m1/s1.
What are the key properties of (12R)-5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
(12R)-5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide is sourced from PubChem (CID 23729609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).