4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-2-[(5-piperidin-1-yl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C28H31N9O2 — CID 153121494

IUPAC4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-2-[(5-piperidin-1-yl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1c(Nc2cc(Cc3ccc(N4CCCCC4)cn3)nc3c2C(=O)N(C)C3)cccc1-c1nnn(C)n1
InChIInChI=1S/C28H31N9O2/c1-35-17-24-25(28(35)38)23(31-22-9-7-8-21(26(22)39-3)27-32-34-36(2)33-27)15-19(30-24)14-18-10-11-20(16-29-18)37-12-5-4-6-13-37/h7-11,15-16H,4-6,12-14,17H2,1-3H3,(H,30,31)
InChIKeyVUYHAWGRZYFZNL-UHFFFAOYSA-N
MW525.62 g/mol
LogP3.59
Rot. Bonds7

About 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-2-[(5-piperidin-1-yl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-2-[(5-piperidin-1-yl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 153121494) has the molecular formula C28H31N9O2 and a molecular weight of 525.62 g/mol. Its IUPAC name is 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-2-[(5-piperidin-1-yl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-2-[(5-piperidin-1-yl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID153121494
Molecular FormulaC28H31N9O2
Molecular Weight525.62 g/mol
Exact Mass525.26
IUPAC Name4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-2-[(5-piperidin-1-yl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1c(Nc2cc(Cc3ccc(N4CCCCC4)cn3)nc3c2C(=O)N(C)C3)cccc1-c1nnn(C)n1
InChIInChI=1S/C28H31N9O2/c1-35-17-24-25(28(35)38)23(31-22-9-7-8-21(26(22)39-3)27-32-34-36(2)33-27)15-19(30-24)14-18-10-11-20(16-29-18)37-12-5-4-6-13-37/h7-11,15-16H,4-6,12-14,17H2,1-3H3,(H,30,31)
InChIKeyVUYHAWGRZYFZNL-UHFFFAOYSA-N
XLogP3.59
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-2-[(5-piperidin-1-yl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-2-[(5-piperidin-1-yl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 153121494) is 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-2-[(5-piperidin-1-yl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-2-[(5-piperidin-1-yl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-2-[(5-piperidin-1-yl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1c(Nc2cc(Cc3ccc(N4CCCCC4)cn3)nc3c2C(=O)N(C)C3)cccc1-c1nnn(C)n1.
What is the InChIKey of 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-2-[(5-piperidin-1-yl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is VUYHAWGRZYFZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O2/c1-35-17-24-25(28(35)38)23(31-22-9-7-8-21(26(22)39-3)27-32-34-36(2)33-27)15-19(30-24)14-18-10-11-20(16-29-18)37-12-5-4-6-13-37/h7-11,15-16H,4-6,12-14,17H2,1-3H3,(H,30,31).
What are the key properties of 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-2-[(5-piperidin-1-yl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-2-[(5-piperidin-1-yl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 525.62 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-6-methyl-2-[(5-piperidin-1-yl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 153121494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).