(10Z)-13-methyl-6-(3-methyl-1,2,4-triazol-1-yl)-18-phenyl-8-oxa-2,13,20,21-tetrazatetracyclo[12.6.1.13,7.015,19]docosa-1(20),3(22),4,6,10,14(21),15(19)-heptaene

C27H27N7O — CID 56645498

IUPAC(10Z)-13-methyl-6-(3-methyl-1,2,4-triazol-1-yl)-18-phenyl-8-oxa-2,13,20,21-tetrazatetracyclo[12.6.1.13,7.015,19]docosa-1(20),3(22),4,6,10,14(21),15(19)-heptaene
SMILESCc1ncn(-c2ccc3cc2OC/C=C\CN(C)c2nc(nc4c2CCC4c2ccccc2)N3)n1
InChIInChI=1S/C27H27N7O/c1-18-28-17-34(32-18)23-13-10-20-16-24(23)35-15-7-6-14-33(2)26-22-12-11-21(19-8-4-3-5-9-19)25(22)30-27(29-20)31-26/h3-10,13,16-17,21H,11-12,14-15H2,1-2H3,(H,29,30,31)/b7-6-
InChIKeyVWJZHWMHONNLEM-SREVYHEPSA-N
MW465.56 g/mol
LogP4.57
Rot. Bonds2

About (10Z)-13-methyl-6-(3-methyl-1,2,4-triazol-1-yl)-18-phenyl-8-oxa-2,13,20,21-tetrazatetracyclo[12.6.1.13,7.015,19]docosa-1(20),3(22),4,6,10,14(21),15(19)-heptaene

(10Z)-13-methyl-6-(3-methyl-1,2,4-triazol-1-yl)-18-phenyl-8-oxa-2,13,20,21-tetrazatetracyclo[12.6.1.13,7.015,19]docosa-1(20),3(22),4,6,10,14(21),15(19)-heptaene (PubChem CID 56645498) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is (10Z)-13-methyl-6-(3-methyl-1,2,4-triazol-1-yl)-18-phenyl-8-oxa-2,13,20,21-tetrazatetracyclo[12.6.1.13,7.015,19]docosa-1(20),3(22),4,6,10,14(21),15(19)-heptaene.

Molecular Properties

Compound Name(10Z)-13-methyl-6-(3-methyl-1,2,4-triazol-1-yl)-18-phenyl-8-oxa-2,13,20,21-tetrazatetracyclo[12.6.1.13,7.015,19]docosa-1(20),3(22),4,6,10,14(21),15(19)-heptaene
PubChem CID56645498
Molecular FormulaC27H27N7O
Molecular Weight465.56 g/mol
Exact Mass465.23
IUPAC Name(10Z)-13-methyl-6-(3-methyl-1,2,4-triazol-1-yl)-18-phenyl-8-oxa-2,13,20,21-tetrazatetracyclo[12.6.1.13,7.015,19]docosa-1(20),3(22),4,6,10,14(21),15(19)-heptaene
SMILESCc1ncn(-c2ccc3cc2OC/C=C\CN(C)c2nc(nc4c2CCC4c2ccccc2)N3)n1
InChIInChI=1S/C27H27N7O/c1-18-28-17-34(32-18)23-13-10-20-16-24(23)35-15-7-6-14-33(2)26-22-12-11-21(19-8-4-3-5-9-19)25(22)30-27(29-20)31-26/h3-10,13,16-17,21H,11-12,14-15H2,1-2H3,(H,29,30,31)/b7-6-
InChIKeyVWJZHWMHONNLEM-SREVYHEPSA-N
XLogP4.57
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10Z)-13-methyl-6-(3-methyl-1,2,4-triazol-1-yl)-18-phenyl-8-oxa-2,13,20,21-tetrazatetracyclo[12.6.1.13,7.015,19]docosa-1(20),3(22),4,6,10,14(21),15(19)-heptaene?
The IUPAC name of (10Z)-13-methyl-6-(3-methyl-1,2,4-triazol-1-yl)-18-phenyl-8-oxa-2,13,20,21-tetrazatetracyclo[12.6.1.13,7.015,19]docosa-1(20),3(22),4,6,10,14(21),15(19)-heptaene (CID 56645498) is (10Z)-13-methyl-6-(3-methyl-1,2,4-triazol-1-yl)-18-phenyl-8-oxa-2,13,20,21-tetrazatetracyclo[12.6.1.13,7.015,19]docosa-1(20),3(22),4,6,10,14(21),15(19)-heptaene.
What is the SMILES notation for (10Z)-13-methyl-6-(3-methyl-1,2,4-triazol-1-yl)-18-phenyl-8-oxa-2,13,20,21-tetrazatetracyclo[12.6.1.13,7.015,19]docosa-1(20),3(22),4,6,10,14(21),15(19)-heptaene?
The canonical SMILES for (10Z)-13-methyl-6-(3-methyl-1,2,4-triazol-1-yl)-18-phenyl-8-oxa-2,13,20,21-tetrazatetracyclo[12.6.1.13,7.015,19]docosa-1(20),3(22),4,6,10,14(21),15(19)-heptaene is Cc1ncn(-c2ccc3cc2OC/C=C\CN(C)c2nc(nc4c2CCC4c2ccccc2)N3)n1.
What is the InChIKey of (10Z)-13-methyl-6-(3-methyl-1,2,4-triazol-1-yl)-18-phenyl-8-oxa-2,13,20,21-tetrazatetracyclo[12.6.1.13,7.015,19]docosa-1(20),3(22),4,6,10,14(21),15(19)-heptaene?
The InChIKey is VWJZHWMHONNLEM-SREVYHEPSA-N. The full InChI is InChI=1S/C27H27N7O/c1-18-28-17-34(32-18)23-13-10-20-16-24(23)35-15-7-6-14-33(2)26-22-12-11-21(19-8-4-3-5-9-19)25(22)30-27(29-20)31-26/h3-10,13,16-17,21H,11-12,14-15H2,1-2H3,(H,29,30,31)/b7-6-.
What are the key properties of (10Z)-13-methyl-6-(3-methyl-1,2,4-triazol-1-yl)-18-phenyl-8-oxa-2,13,20,21-tetrazatetracyclo[12.6.1.13,7.015,19]docosa-1(20),3(22),4,6,10,14(21),15(19)-heptaene?
(10Z)-13-methyl-6-(3-methyl-1,2,4-triazol-1-yl)-18-phenyl-8-oxa-2,13,20,21-tetrazatetracyclo[12.6.1.13,7.015,19]docosa-1(20),3(22),4,6,10,14(21),15(19)-heptaene has a molecular weight of 465.56 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-13-methyl-6-(3-methyl-1,2,4-triazol-1-yl)-18-phenyl-8-oxa-2,13,20,21-tetrazatetracyclo[12.6.1.13,7.015,19]docosa-1(20),3(22),4,6,10,14(21),15(19)-heptaene is sourced from PubChem (CID 56645498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).