5-hydroxy-4-pyrrolidin-2-yl-12-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene

C29H32N6O — CID 74944755

IUPAC5-hydroxy-4-pyrrolidin-2-yl-12-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
SMILESOn1c(C2CCCN2)nc2c1CCCc1cc(-c3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)ccc1-2
InChIInChI=1S/C29H32N6O/c36-35-26-7-1-4-21-16-20(12-13-22(21)27(26)34-29(35)24-6-3-15-31-24)18-8-10-19(11-9-18)25-17-32-28(33-25)23-5-2-14-30-23/h8-13,16-17,23-24,30-31,36H,1-7,14-15H2,(H,32,33)
InChIKeyKAXBTDNBHDLAEL-UHFFFAOYSA-N
MW480.62 g/mol
LogP5.18
Rot. Bonds4

About 5-hydroxy-4-pyrrolidin-2-yl-12-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene

5-hydroxy-4-pyrrolidin-2-yl-12-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene (PubChem CID 74944755) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is 5-hydroxy-4-pyrrolidin-2-yl-12-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene.

Molecular Properties

Compound Name5-hydroxy-4-pyrrolidin-2-yl-12-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
PubChem CID74944755
Molecular FormulaC29H32N6O
Molecular Weight480.62 g/mol
Exact Mass480.26
IUPAC Name5-hydroxy-4-pyrrolidin-2-yl-12-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
SMILESOn1c(C2CCCN2)nc2c1CCCc1cc(-c3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)ccc1-2
InChIInChI=1S/C29H32N6O/c36-35-26-7-1-4-21-16-20(12-13-22(21)27(26)34-29(35)24-6-3-15-31-24)18-8-10-19(11-9-18)25-17-32-28(33-25)23-5-2-14-30-23/h8-13,16-17,23-24,30-31,36H,1-7,14-15H2,(H,32,33)
InChIKeyKAXBTDNBHDLAEL-UHFFFAOYSA-N
XLogP5.18
TPSA90.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-pyrrolidin-2-yl-12-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
The IUPAC name of 5-hydroxy-4-pyrrolidin-2-yl-12-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene (CID 74944755) is 5-hydroxy-4-pyrrolidin-2-yl-12-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene.
What is the SMILES notation for 5-hydroxy-4-pyrrolidin-2-yl-12-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
The canonical SMILES for 5-hydroxy-4-pyrrolidin-2-yl-12-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene is On1c(C2CCCN2)nc2c1CCCc1cc(-c3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)ccc1-2.
What is the InChIKey of 5-hydroxy-4-pyrrolidin-2-yl-12-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
The InChIKey is KAXBTDNBHDLAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O/c36-35-26-7-1-4-21-16-20(12-13-22(21)27(26)34-29(35)24-6-3-15-31-24)18-8-10-19(11-9-18)25-17-32-28(33-25)23-5-2-14-30-23/h8-13,16-17,23-24,30-31,36H,1-7,14-15H2,(H,32,33).
What are the key properties of 5-hydroxy-4-pyrrolidin-2-yl-12-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
5-hydroxy-4-pyrrolidin-2-yl-12-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene has a molecular weight of 480.62 g/mol, XLogP of 5.18, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-pyrrolidin-2-yl-12-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene is sourced from PubChem (CID 74944755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).