[4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone

C37H44N6O2 — CID 146274822

IUPAC[4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N5CC6(COC6)C5)cc4)c3c2)cc(C)c1N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C37H44N6O2/c1-25-16-29(17-26(2)34(25)42-14-12-41(13-15-42)31-8-10-40(3)11-9-31)30-18-32-33(20-39-35(32)38-19-30)27-4-6-28(7-5-27)36(44)43-21-37(22-43)23-45-24-37/h4-7,16-20,31H,8-15,21-24H2,1-3H3,(H,38,39)
InChIKeyPPYOOQXFWJCEPE-UHFFFAOYSA-N
MW604.80 g/mol
LogP5.20
Rot. Bonds5

About [4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone

[4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone (PubChem CID 146274822) has the molecular formula C37H44N6O2 and a molecular weight of 604.80 g/mol. Its IUPAC name is [4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone.

Molecular Properties

Compound Name[4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
PubChem CID146274822
Molecular FormulaC37H44N6O2
Molecular Weight604.80 g/mol
Exact Mass604.35
IUPAC Name[4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N5CC6(COC6)C5)cc4)c3c2)cc(C)c1N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C37H44N6O2/c1-25-16-29(17-26(2)34(25)42-14-12-41(13-15-42)31-8-10-40(3)11-9-31)30-18-32-33(20-39-35(32)38-19-30)27-4-6-28(7-5-27)36(44)43-21-37(22-43)23-45-24-37/h4-7,16-20,31H,8-15,21-24H2,1-3H3,(H,38,39)
InChIKeyPPYOOQXFWJCEPE-UHFFFAOYSA-N
XLogP5.20
TPSA67.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.80
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
The IUPAC name of [4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone (CID 146274822) is [4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone.
What is the SMILES notation for [4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
The canonical SMILES for [4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N5CC6(COC6)C5)cc4)c3c2)cc(C)c1N1CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of [4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
The InChIKey is PPYOOQXFWJCEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O2/c1-25-16-29(17-26(2)34(25)42-14-12-41(13-15-42)31-8-10-40(3)11-9-31)30-18-32-33(20-39-35(32)38-19-30)27-4-6-28(7-5-27)36(44)43-21-37(22-43)23-45-24-37/h4-7,16-20,31H,8-15,21-24H2,1-3H3,(H,38,39).
What are the key properties of [4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
[4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone has a molecular weight of 604.80 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone is sourced from PubChem (CID 146274822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).