1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[6-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine

C29H36N10 — CID 66694960

IUPAC1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[6-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)CC1CCCN1c1ccc(Nc2nc(N)nn2-c2cc3c(nn2)-c2ccccc2CCC3)cn1
InChIInChI=1S/C29H36N10/c1-3-37(4-2)19-23-12-8-16-38(23)25-15-14-22(18-31-25)32-29-33-28(30)36-39(29)26-17-21-11-7-10-20-9-5-6-13-24(20)27(21)35-34-26/h5-6,9,13-15,17-18,23H,3-4,7-8,10-12,16,19H2,1-2H3,(H3,30,32,33,36)
InChIKeyJYMQDICSKFBONE-UHFFFAOYSA-N
MW524.68 g/mol
LogP4.24
Rot. Bonds8

About 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[6-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine

1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[6-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine (PubChem CID 66694960) has the molecular formula C29H36N10 and a molecular weight of 524.68 g/mol. Its IUPAC name is 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[6-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[6-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine
PubChem CID66694960
Molecular FormulaC29H36N10
Molecular Weight524.68 g/mol
Exact Mass524.31
IUPAC Name1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[6-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)CC1CCCN1c1ccc(Nc2nc(N)nn2-c2cc3c(nn2)-c2ccccc2CCC3)cn1
InChIInChI=1S/C29H36N10/c1-3-37(4-2)19-23-12-8-16-38(23)25-15-14-22(18-31-25)32-29-33-28(30)36-39(29)26-17-21-11-7-10-20-9-5-6-13-24(20)27(21)35-34-26/h5-6,9,13-15,17-18,23H,3-4,7-8,10-12,16,19H2,1-2H3,(H3,30,32,33,36)
InChIKeyJYMQDICSKFBONE-UHFFFAOYSA-N
XLogP4.24
TPSA113.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.68
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[6-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[6-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[6-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine (CID 66694960) is 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[6-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[6-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[6-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine is CCN(CC)CC1CCCN1c1ccc(Nc2nc(N)nn2-c2cc3c(nn2)-c2ccccc2CCC3)cn1.
What is the InChIKey of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[6-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is JYMQDICSKFBONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N10/c1-3-37(4-2)19-23-12-8-16-38(23)25-15-14-22(18-31-25)32-29-33-28(30)36-39(29)26-17-21-11-7-10-20-9-5-6-13-24(20)27(21)35-34-26/h5-6,9,13-15,17-18,23H,3-4,7-8,10-12,16,19H2,1-2H3,(H3,30,32,33,36).
What are the key properties of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[6-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine?
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[6-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 524.68 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[6-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66694960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).