3-(2,4-dichlorophenyl)-12-methoxy-N-[2-(1-methyltetrazol-5-yl)propan-2-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide

C25H25Cl2N7O2 — CID 56672118

IUPAC3-(2,4-dichlorophenyl)-12-methoxy-N-[2-(1-methyltetrazol-5-yl)propan-2-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
SMILESCOc1ccc2c(c1)CCCc1c(C(=O)NC(C)(C)c3nnnn3C)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIInChI=1S/C25H25Cl2N7O2/c1-25(2,24-29-31-32-33(24)3)28-23(35)21-18-7-5-6-14-12-16(36-4)9-10-17(14)22(18)34(30-21)20-11-8-15(26)13-19(20)27/h8-13H,5-7H2,1-4H3,(H,28,35)
InChIKeyITVPQNHJKQZCTG-UHFFFAOYSA-N
MW526.43 g/mol
LogP4.53
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-12-methoxy-N-[2-(1-methyltetrazol-5-yl)propan-2-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide

3-(2,4-dichlorophenyl)-12-methoxy-N-[2-(1-methyltetrazol-5-yl)propan-2-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide (PubChem CID 56672118) has the molecular formula C25H25Cl2N7O2 and a molecular weight of 526.43 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-12-methoxy-N-[2-(1-methyltetrazol-5-yl)propan-2-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-12-methoxy-N-[2-(1-methyltetrazol-5-yl)propan-2-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
PubChem CID56672118
Molecular FormulaC25H25Cl2N7O2
Molecular Weight526.43 g/mol
Exact Mass525.14
IUPAC Name3-(2,4-dichlorophenyl)-12-methoxy-N-[2-(1-methyltetrazol-5-yl)propan-2-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
SMILESCOc1ccc2c(c1)CCCc1c(C(=O)NC(C)(C)c3nnnn3C)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIInChI=1S/C25H25Cl2N7O2/c1-25(2,24-29-31-32-33(24)3)28-23(35)21-18-7-5-6-14-12-16(36-4)9-10-17(14)22(18)34(30-21)20-11-8-15(26)13-19(20)27/h8-13H,5-7H2,1-4H3,(H,28,35)
InChIKeyITVPQNHJKQZCTG-UHFFFAOYSA-N
XLogP4.53
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-12-methoxy-N-[2-(1-methyltetrazol-5-yl)propan-2-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-12-methoxy-N-[2-(1-methyltetrazol-5-yl)propan-2-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide (CID 56672118) is 3-(2,4-dichlorophenyl)-12-methoxy-N-[2-(1-methyltetrazol-5-yl)propan-2-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-12-methoxy-N-[2-(1-methyltetrazol-5-yl)propan-2-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-12-methoxy-N-[2-(1-methyltetrazol-5-yl)propan-2-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide is COc1ccc2c(c1)CCCc1c(C(=O)NC(C)(C)c3nnnn3C)nn(-c3ccc(Cl)cc3Cl)c1-2.
What is the InChIKey of 3-(2,4-dichlorophenyl)-12-methoxy-N-[2-(1-methyltetrazol-5-yl)propan-2-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?
The InChIKey is ITVPQNHJKQZCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N7O2/c1-25(2,24-29-31-32-33(24)3)28-23(35)21-18-7-5-6-14-12-16(36-4)9-10-17(14)22(18)34(30-21)20-11-8-15(26)13-19(20)27/h8-13H,5-7H2,1-4H3,(H,28,35).
What are the key properties of 3-(2,4-dichlorophenyl)-12-methoxy-N-[2-(1-methyltetrazol-5-yl)propan-2-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?
3-(2,4-dichlorophenyl)-12-methoxy-N-[2-(1-methyltetrazol-5-yl)propan-2-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide has a molecular weight of 526.43 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-12-methoxy-N-[2-(1-methyltetrazol-5-yl)propan-2-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 56672118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).