(3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione

C37H45N7O4 — CID 146117499

IUPAC(3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
SMILESO=C1N[C@H](Cc2cn(Cc3ccccc3)nn2)C(=O)N2CCC(CC2)CN(CCCc2ccccc2)CCOCCOc2ncccc21
InChIInChI=1S/C37H45N7O4/c45-35-33-14-7-17-38-36(33)48-24-23-47-22-21-42(18-8-13-29-9-3-1-4-10-29)26-31-15-19-43(20-16-31)37(46)34(39-35)25-32-28-44(41-40-32)27-30-11-5-2-6-12-30/h1-7,9-12,14,17,28,31,34H,8,13,15-16,18-27H2,(H,39,45)/t34-/m1/s1
InChIKeySOCUBAOTVAKLSH-UUWRZZSWSA-N
MW651.81 g/mol
LogP3.64
Rot. Bonds8

About (3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione

(3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione (PubChem CID 146117499) has the molecular formula C37H45N7O4 and a molecular weight of 651.81 g/mol. Its IUPAC name is (3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
PubChem CID146117499
Molecular FormulaC37H45N7O4
Molecular Weight651.81 g/mol
Exact Mass651.35
IUPAC Name(3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
SMILESO=C1N[C@H](Cc2cn(Cc3ccccc3)nn2)C(=O)N2CCC(CC2)CN(CCCc2ccccc2)CCOCCOc2ncccc21
InChIInChI=1S/C37H45N7O4/c45-35-33-14-7-17-38-36(33)48-24-23-47-22-21-42(18-8-13-29-9-3-1-4-10-29)26-31-15-19-43(20-16-31)37(46)34(39-35)25-32-28-44(41-40-32)27-30-11-5-2-6-12-30/h1-7,9-12,14,17,28,31,34H,8,13,15-16,18-27H2,(H,39,45)/t34-/m1/s1
InChIKeySOCUBAOTVAKLSH-UUWRZZSWSA-N
XLogP3.64
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.81
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3R)-18-[(2-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
CID 146117527
N-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide
CID 146117312
(3R)-3-propyl-18-(pyrimidin-5-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
CID 146117563
(3R)-3-propyl-18-(thiophen-2-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
CID 146117555
3-benzyl-18-[(1-benzyltriazol-4-yl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116708
2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]-N-methyl-N-propylacetamide
CID 146117340
3-benzyl-18-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116709
7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 10418954
3-[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione
CID 91473751
(12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione
CID 154813206
(12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione
CID 154813686
4-(2-phenylethyl)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane
CID 127252378

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione?
The IUPAC name of (3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione (CID 146117499) is (3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione.
What is the SMILES notation for (3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione?
The canonical SMILES for (3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione is O=C1N[C@H](Cc2cn(Cc3ccccc3)nn2)C(=O)N2CCC(CC2)CN(CCCc2ccccc2)CCOCCOc2ncccc21.
What is the InChIKey of (3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione?
The InChIKey is SOCUBAOTVAKLSH-UUWRZZSWSA-N. The full InChI is InChI=1S/C37H45N7O4/c45-35-33-14-7-17-38-36(33)48-24-23-47-22-21-42(18-8-13-29-9-3-1-4-10-29)26-31-15-19-43(20-16-31)37(46)34(39-35)25-32-28-44(41-40-32)27-30-11-5-2-6-12-30/h1-7,9-12,14,17,28,31,34H,8,13,15-16,18-27H2,(H,39,45)/t34-/m1/s1.
What are the key properties of (3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione?
(3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione has a molecular weight of 651.81 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione is sourced from PubChem (CID 146117499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).