(4R,12R)-4-N,12-N-bis(4,5-dihydro-1H-imidazol-2-yl)-8-phenyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-4,12-diamine

C23H27N7 — CID 15654568

IUPAC(4R,12R)-4-N,12-N-bis(4,5-dihydro-1H-imidazol-2-yl)-8-phenyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-4,12-diamine
SMILESc1ccc(-c2c3c(nc4c2CC[C@H]4NC2=NCCN2)[C@H](NC2=NCCN2)CC3)cc1
InChIInChI=1S/C23H27N7/c1-2-4-14(5-3-1)19-15-6-8-17(28-22-24-10-11-25-22)20(15)30-21-16(19)7-9-18(21)29-23-26-12-13-27-23/h1-5,17-18H,6-13H2,(H2,24,25,28)(H2,26,27,29)/t17-,18-/m1/s1
InChIKeyHNUOOSZHOXTPMS-QZTJIDSGSA-N
MW401.52 g/mol
LogP1.82
Rot. Bonds3

About (4R,12R)-4-N,12-N-bis(4,5-dihydro-1H-imidazol-2-yl)-8-phenyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-4,12-diamine

(4R,12R)-4-N,12-N-bis(4,5-dihydro-1H-imidazol-2-yl)-8-phenyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-4,12-diamine (PubChem CID 15654568) has the molecular formula C23H27N7 and a molecular weight of 401.52 g/mol. Its IUPAC name is (4R,12R)-4-N,12-N-bis(4,5-dihydro-1H-imidazol-2-yl)-8-phenyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-4,12-diamine.

Molecular Properties

Compound Name(4R,12R)-4-N,12-N-bis(4,5-dihydro-1H-imidazol-2-yl)-8-phenyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-4,12-diamine
PubChem CID15654568
Molecular FormulaC23H27N7
Molecular Weight401.52 g/mol
Exact Mass401.23
IUPAC Name(4R,12R)-4-N,12-N-bis(4,5-dihydro-1H-imidazol-2-yl)-8-phenyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-4,12-diamine
SMILESc1ccc(-c2c3c(nc4c2CC[C@H]4NC2=NCCN2)[C@H](NC2=NCCN2)CC3)cc1
InChIInChI=1S/C23H27N7/c1-2-4-14(5-3-1)19-15-6-8-17(28-22-24-10-11-25-22)20(15)30-21-16(19)7-9-18(21)29-23-26-12-13-27-23/h1-5,17-18H,6-13H2,(H2,24,25,28)(H2,26,27,29)/t17-,18-/m1/s1
InChIKeyHNUOOSZHOXTPMS-QZTJIDSGSA-N
XLogP1.82
TPSA85.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R,12R)-4-N,12-N-bis(4,5-dihydro-1H-imidazol-2-yl)-8-phenyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-4,12-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,12R)-4-N,12-N-bis(4,5-dihydro-1H-imidazol-2-yl)-8-phenyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-4,12-diamine?
The IUPAC name of (4R,12R)-4-N,12-N-bis(4,5-dihydro-1H-imidazol-2-yl)-8-phenyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-4,12-diamine (CID 15654568) is (4R,12R)-4-N,12-N-bis(4,5-dihydro-1H-imidazol-2-yl)-8-phenyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-4,12-diamine.
What is the SMILES notation for (4R,12R)-4-N,12-N-bis(4,5-dihydro-1H-imidazol-2-yl)-8-phenyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-4,12-diamine?
The canonical SMILES for (4R,12R)-4-N,12-N-bis(4,5-dihydro-1H-imidazol-2-yl)-8-phenyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-4,12-diamine is c1ccc(-c2c3c(nc4c2CC[C@H]4NC2=NCCN2)[C@H](NC2=NCCN2)CC3)cc1.
What is the InChIKey of (4R,12R)-4-N,12-N-bis(4,5-dihydro-1H-imidazol-2-yl)-8-phenyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-4,12-diamine?
The InChIKey is HNUOOSZHOXTPMS-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H27N7/c1-2-4-14(5-3-1)19-15-6-8-17(28-22-24-10-11-25-22)20(15)30-21-16(19)7-9-18(21)29-23-26-12-13-27-23/h1-5,17-18H,6-13H2,(H2,24,25,28)(H2,26,27,29)/t17-,18-/m1/s1.
What are the key properties of (4R,12R)-4-N,12-N-bis(4,5-dihydro-1H-imidazol-2-yl)-8-phenyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-4,12-diamine?
(4R,12R)-4-N,12-N-bis(4,5-dihydro-1H-imidazol-2-yl)-8-phenyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-4,12-diamine has a molecular weight of 401.52 g/mol, XLogP of 1.82, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,12R)-4-N,12-N-bis(4,5-dihydro-1H-imidazol-2-yl)-8-phenyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-4,12-diamine is sourced from PubChem (CID 15654568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).