N-[(3S)-piperidin-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine

C13H18N6 — CID 137350197

IUPACN-[(3S)-piperidin-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine
SMILESc1cc2nc(N[C@H]3CCCNC3)c3c(n2n1)NCC3
InChIInChI=1S/C13H18N6/c1-2-9(8-14-5-1)17-12-10-3-6-15-13(10)19-11(18-12)4-7-16-19/h4,7,9,14-15H,1-3,5-6,8H2,(H,17,18)/t9-/m0/s1
InChIKeyBRLBLOAZCZCBIY-VIFPVBQESA-N
MW258.33 g/mol
LogP0.86
Rot. Bonds2

About N-[(3S)-piperidin-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine

N-[(3S)-piperidin-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine (PubChem CID 137350197) has the molecular formula C13H18N6 and a molecular weight of 258.33 g/mol. Its IUPAC name is N-[(3S)-piperidin-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine.

Molecular Properties

Compound NameN-[(3S)-piperidin-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine
PubChem CID137350197
Molecular FormulaC13H18N6
Molecular Weight258.33 g/mol
Exact Mass258.16
IUPAC NameN-[(3S)-piperidin-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine
SMILESc1cc2nc(N[C@H]3CCCNC3)c3c(n2n1)NCC3
InChIInChI=1S/C13H18N6/c1-2-9(8-14-5-1)17-12-10-3-6-15-13(10)19-11(18-12)4-7-16-19/h4,7,9,14-15H,1-3,5-6,8H2,(H,17,18)/t9-/m0/s1
InChIKeyBRLBLOAZCZCBIY-VIFPVBQESA-N
XLogP0.86
TPSA66.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-piperidin-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine?
The IUPAC name of N-[(3S)-piperidin-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine (CID 137350197) is N-[(3S)-piperidin-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine.
What is the SMILES notation for N-[(3S)-piperidin-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine?
The canonical SMILES for N-[(3S)-piperidin-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine is c1cc2nc(N[C@H]3CCCNC3)c3c(n2n1)NCC3.
What is the InChIKey of N-[(3S)-piperidin-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine?
The InChIKey is BRLBLOAZCZCBIY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N6/c1-2-9(8-14-5-1)17-12-10-3-6-15-13(10)19-11(18-12)4-7-16-19/h4,7,9,14-15H,1-3,5-6,8H2,(H,17,18)/t9-/m0/s1.
What are the key properties of N-[(3S)-piperidin-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine?
N-[(3S)-piperidin-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine has a molecular weight of 258.33 g/mol, XLogP of 0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-piperidin-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine is sourced from PubChem (CID 137350197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).