N-[3-[4-[3-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylamino)propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine

C30H34N10 — CID 5248198

IUPACN-[3-[4-[3-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylamino)propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
SMILESc1cnc2c(c1)nc(NCCCN1CCN(CCCNc3nc4cccnc4n4cccc34)CC1)c1cccn12
InChIInChI=1S/C30H34N10/c1-7-23-29(33-11-1)39-17-3-9-25(39)27(35-23)31-13-5-15-37-19-21-38(22-20-37)16-6-14-32-28-26-10-4-18-40(26)30-24(36-28)8-2-12-34-30/h1-4,7-12,17-18H,5-6,13-16,19-22H2,(H,31,35)(H,32,36)
InChIKeyKDRFZFGRUBLJBS-UHFFFAOYSA-N
MW534.67 g/mol
LogP4.00
Rot. Bonds10

About N-[3-[4-[3-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylamino)propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine

N-[3-[4-[3-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylamino)propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine (PubChem CID 5248198) has the molecular formula C30H34N10 and a molecular weight of 534.67 g/mol. Its IUPAC name is N-[3-[4-[3-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylamino)propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine.

Molecular Properties

Compound NameN-[3-[4-[3-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylamino)propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
PubChem CID5248198
Molecular FormulaC30H34N10
Molecular Weight534.67 g/mol
Exact Mass534.30
IUPAC NameN-[3-[4-[3-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylamino)propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
SMILESc1cnc2c(c1)nc(NCCCN1CCN(CCCNc3nc4cccnc4n4cccc34)CC1)c1cccn12
InChIInChI=1S/C30H34N10/c1-7-23-29(33-11-1)39-17-3-9-25(39)27(35-23)31-13-5-15-37-19-21-38(22-20-37)16-6-14-32-28-26-10-4-18-40(26)30-24(36-28)8-2-12-34-30/h1-4,7-12,17-18H,5-6,13-16,19-22H2,(H,31,35)(H,32,36)
InChIKeyKDRFZFGRUBLJBS-UHFFFAOYSA-N
XLogP4.00
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.67
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[4-[3-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylamino)propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylamino)propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
The IUPAC name of N-[3-[4-[3-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylamino)propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine (CID 5248198) is N-[3-[4-[3-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylamino)propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine.
What is the SMILES notation for N-[3-[4-[3-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylamino)propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
The canonical SMILES for N-[3-[4-[3-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylamino)propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine is c1cnc2c(c1)nc(NCCCN1CCN(CCCNc3nc4cccnc4n4cccc34)CC1)c1cccn12.
What is the InChIKey of N-[3-[4-[3-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylamino)propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
The InChIKey is KDRFZFGRUBLJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N10/c1-7-23-29(33-11-1)39-17-3-9-25(39)27(35-23)31-13-5-15-37-19-21-38(22-20-37)16-6-14-32-28-26-10-4-18-40(26)30-24(36-28)8-2-12-34-30/h1-4,7-12,17-18H,5-6,13-16,19-22H2,(H,31,35)(H,32,36).
What are the key properties of N-[3-[4-[3-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylamino)propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
N-[3-[4-[3-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylamino)propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine has a molecular weight of 534.67 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylamino)propyl]piperazin-1-yl]propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine is sourced from PubChem (CID 5248198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).