[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone

C29H29N7O — CID 138503211

IUPAC[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
SMILESN[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5ccccc5n2Cc2cccnc2)n4CCN3)C1
InChIInChI=1S/C29H29N7O/c30-22-7-4-11-34(18-22)29(37)21-13-23-27-24(14-21)33-28(35(27)12-10-32-23)26-15-20-6-1-2-8-25(20)36(26)17-19-5-3-9-31-16-19/h1-3,5-6,8-9,13-16,22,32H,4,7,10-12,17-18,30H2/t22-/m1/s1
InChIKeyZVYWQARDVBIPNE-JOCHJYFZSA-N
MW491.60 g/mol
LogP4.09
Rot. Bonds4

About [(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone (PubChem CID 138503211) has the molecular formula C29H29N7O and a molecular weight of 491.60 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
PubChem CID138503211
Molecular FormulaC29H29N7O
Molecular Weight491.60 g/mol
Exact Mass491.24
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
SMILESN[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5ccccc5n2Cc2cccnc2)n4CCN3)C1
InChIInChI=1S/C29H29N7O/c30-22-7-4-11-34(18-22)29(37)21-13-23-27-24(14-21)33-28(35(27)12-10-32-23)26-15-20-6-1-2-8-25(20)36(26)17-19-5-3-9-31-16-19/h1-3,5-6,8-9,13-16,22,32H,4,7,10-12,17-18,30H2/t22-/m1/s1
InChIKeyZVYWQARDVBIPNE-JOCHJYFZSA-N
XLogP4.09
TPSA94.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone (CID 138503211) is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone is N[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5ccccc5n2Cc2cccnc2)n4CCN3)C1.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
The InChIKey is ZVYWQARDVBIPNE-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H29N7O/c30-22-7-4-11-34(18-22)29(37)21-13-23-27-24(14-21)33-28(35(27)12-10-32-23)26-15-20-6-1-2-8-25(20)36(26)17-19-5-3-9-31-16-19/h1-3,5-6,8-9,13-16,22,32H,4,7,10-12,17-18,30H2/t22-/m1/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone has a molecular weight of 491.60 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone is sourced from PubChem (CID 138503211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).