3-[(3R)-1-benzylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C19H19N5 — CID 58394916

IUPAC3-[(3R)-1-benzylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESc1ccc(CN2CC[C@@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIInChI=1S/C19H19N5/c1-2-4-14(5-3-1)11-23-9-7-15(12-23)24-13-22-17-10-21-19-16(18(17)24)6-8-20-19/h1-6,8,10,13,15H,7,9,11-12H2,(H,20,21)/t15-/m1/s1
InChIKeyKOPPQNKTLPWVND-OAHLLOKOSA-N
MW317.40 g/mol
LogP3.36
Rot. Bonds3

About 3-[(3R)-1-benzylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

3-[(3R)-1-benzylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 58394916) has the molecular formula C19H19N5 and a molecular weight of 317.40 g/mol. Its IUPAC name is 3-[(3R)-1-benzylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name3-[(3R)-1-benzylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID58394916
Molecular FormulaC19H19N5
Molecular Weight317.40 g/mol
Exact Mass317.16
IUPAC Name3-[(3R)-1-benzylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESc1ccc(CN2CC[C@@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIInChI=1S/C19H19N5/c1-2-4-14(5-3-1)11-23-9-7-15(12-23)24-13-22-17-10-21-19-16(18(17)24)6-8-20-19/h1-6,8,10,13,15H,7,9,11-12H2,(H,20,21)/t15-/m1/s1
InChIKeyKOPPQNKTLPWVND-OAHLLOKOSA-N
XLogP3.36
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-benzylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 3-[(3R)-1-benzylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 58394916) is 3-[(3R)-1-benzylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 3-[(3R)-1-benzylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 3-[(3R)-1-benzylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is c1ccc(CN2CC[C@@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1.
What is the InChIKey of 3-[(3R)-1-benzylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is KOPPQNKTLPWVND-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19N5/c1-2-4-14(5-3-1)11-23-9-7-15(12-23)24-13-22-17-10-21-19-16(18(17)24)6-8-20-19/h1-6,8,10,13,15H,7,9,11-12H2,(H,20,21)/t15-/m1/s1.
What are the key properties of 3-[(3R)-1-benzylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
3-[(3R)-1-benzylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 317.40 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-benzylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 58394916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).