12-[(3S)-piperidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C13H15N5 — CID 67216754

IUPAC12-[(3S)-piperidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESc1cc2c(ncc3ncc([C@H]4CCCNC4)n32)[nH]1
InChIInChI=1S/C13H15N5/c1-2-9(6-14-4-1)11-7-16-12-8-17-13-10(18(11)12)3-5-15-13/h3,5,7-9,14-15H,1-2,4,6H2/t9-/m0/s1
InChIKeyPJXZEBXTLVNONK-VIFPVBQESA-N
MW241.30 g/mol
LogP1.68
Rot. Bonds1

About 12-[(3S)-piperidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-[(3S)-piperidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 67216754) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 12-[(3S)-piperidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-[(3S)-piperidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID67216754
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name12-[(3S)-piperidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESc1cc2c(ncc3ncc([C@H]4CCCNC4)n32)[nH]1
InChIInChI=1S/C13H15N5/c1-2-9(6-14-4-1)11-7-16-12-8-17-13-10(18(11)12)3-5-15-13/h3,5,7-9,14-15H,1-2,4,6H2/t9-/m0/s1
InChIKeyPJXZEBXTLVNONK-VIFPVBQESA-N
XLogP1.68
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexyl]methanamine
CID 58557594
12-[(3R)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 129054119
(3,3-difluorocyclobutyl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 58557125
(1R,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carbaldehyde
CID 86678469
5,7-dimethyl-3-piperidin-3-ylimidazo[1,2-a]pyrimidine
CID 83840539
12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 58557279
3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen
CID 143911881
piperidin-1-yl(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)methanone
CID 58558107
2-cyanoacetamide;12-cyclohexyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 143912029
12-[(3R,4S)-4-ethenylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 163995023
(3S,5R)-5-ethyl-1-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine
CID 58557188
trans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride
CID 136994711

Frequently Asked Questions

What is the IUPAC name of 12-[(3S)-piperidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-[(3S)-piperidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 67216754) is 12-[(3S)-piperidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 12-[(3S)-piperidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-[(3S)-piperidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is c1cc2c(ncc3ncc([C@H]4CCCNC4)n32)[nH]1.
What is the InChIKey of 12-[(3S)-piperidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is PJXZEBXTLVNONK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15N5/c1-2-9(6-14-4-1)11-7-16-12-8-17-13-10(18(11)12)3-5-15-13/h3,5,7-9,14-15H,1-2,4,6H2/t9-/m0/s1.
What are the key properties of 12-[(3S)-piperidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-[(3S)-piperidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 241.30 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3S)-piperidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 67216754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).