6-[4-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine

C31H39N7O — CID 14950961

IUPAC6-[4-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(NCC3c4ccccc4CCc4cc(OC)ccc43)CC2)n1
InChIInChI=1S/C31H39N7O/c1-4-16-32-29-35-30(33-17-5-2)37-31(36-29)38-18-14-24(15-19-38)34-21-28-26-9-7-6-8-22(26)10-11-23-20-25(39-3)12-13-27(23)28/h4-9,12-13,20,24,28,34H,1-2,10-11,14-19,21H2,3H3,(H2,32,33,35,36,37)
InChIKeyDHFUTAASXVSVFF-UHFFFAOYSA-N
MW525.70 g/mol
LogP4.57
Rot. Bonds11

About 6-[4-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine

6-[4-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine (PubChem CID 14950961) has the molecular formula C31H39N7O and a molecular weight of 525.70 g/mol. Its IUPAC name is 6-[4-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[4-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
PubChem CID14950961
Molecular FormulaC31H39N7O
Molecular Weight525.70 g/mol
Exact Mass525.32
IUPAC Name6-[4-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(NCC3c4ccccc4CCc4cc(OC)ccc43)CC2)n1
InChIInChI=1S/C31H39N7O/c1-4-16-32-29-35-30(33-17-5-2)37-31(36-29)38-18-14-24(15-19-38)34-21-28-26-9-7-6-8-22(26)10-11-23-20-25(39-3)12-13-27(23)28/h4-9,12-13,20,24,28,34H,1-2,10-11,14-19,21H2,3H3,(H2,32,33,35,36,37)
InChIKeyDHFUTAASXVSVFF-UHFFFAOYSA-N
XLogP4.57
TPSA87.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.70
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[4-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[4-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine (CID 14950961) is 6-[4-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[4-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[4-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine is C=CCNc1nc(NCC=C)nc(N2CCC(NCC3c4ccccc4CCc4cc(OC)ccc43)CC2)n1.
What is the InChIKey of 6-[4-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is DHFUTAASXVSVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O/c1-4-16-32-29-35-30(33-17-5-2)37-31(36-29)38-18-14-24(15-19-38)34-21-28-26-9-7-6-8-22(26)10-11-23-20-25(39-3)12-13-27(23)28/h4-9,12-13,20,24,28,34H,1-2,10-11,14-19,21H2,3H3,(H2,32,33,35,36,37).
What are the key properties of 6-[4-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
6-[4-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 525.70 g/mol, XLogP of 4.57, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 14950961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).