[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone

C31H31N5O3 — CID 138491320

IUPAC[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
SMILESCOc1ccc(Cn2c(-c3nc4cc(C(=O)N5CCC[C@@H](N)C5)cc5c4n3CCO5)cc3ccccc32)cc1
InChIInChI=1S/C31H31N5O3/c1-38-24-10-8-20(9-11-24)18-36-26-7-3-2-5-21(26)16-27(36)30-33-25-15-22(17-28-29(25)35(30)13-14-39-28)31(37)34-12-4-6-23(32)19-34/h2-3,5,7-11,15-17,23H,4,6,12-14,18-19,32H2,1H3/t23-/m1/s1
InChIKeyIJJMOGUYFPBFLU-HSZRJFAPSA-N
MW521.62 g/mol
LogP4.67
Rot. Bonds5

About [(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone (PubChem CID 138491320) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[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-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
PubChem CID138491320
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
SMILESCOc1ccc(Cn2c(-c3nc4cc(C(=O)N5CCC[C@@H](N)C5)cc5c4n3CCO5)cc3ccccc32)cc1
InChIInChI=1S/C31H31N5O3/c1-38-24-10-8-20(9-11-24)18-36-26-7-3-2-5-21(26)16-27(36)30-33-25-15-22(17-28-29(25)35(30)13-14-39-28)31(37)34-12-4-6-23(32)19-34/h2-3,5,7-11,15-17,23H,4,6,12-14,18-19,32H2,1H3/t23-/m1/s1
InChIKeyIJJMOGUYFPBFLU-HSZRJFAPSA-N
XLogP4.67
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[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-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone (CID 138491320) is [(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[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-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[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-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone is COc1ccc(Cn2c(-c3nc4cc(C(=O)N5CCC[C@@H](N)C5)cc5c4n3CCO5)cc3ccccc32)cc1.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
The InChIKey is IJJMOGUYFPBFLU-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-38-24-10-8-20(9-11-24)18-36-26-7-3-2-5-21(26)16-27(36)30-33-25-15-22(17-28-29(25)35(30)13-14-39-28)31(37)34-12-4-6-23(32)19-34/h2-3,5,7-11,15-17,23H,4,6,12-14,18-19,32H2,1H3/t23-/m1/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone has a molecular weight of 521.62 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone is sourced from PubChem (CID 138491320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).