[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methanone

C18H25N3O3 — CID 46909814

IUPAC[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methanone
SMILESCOc1cc2cc(C(=O)N3CCC(CC(C)(C)O)CC3)[nH]c2cn1
InChIInChI=1S/C18H25N3O3/c1-18(2,23)10-12-4-6-21(7-5-12)17(22)14-8-13-9-16(24-3)19-11-15(13)20-14/h8-9,11-12,20,23H,4-7,10H2,1-3H3
InChIKeyLBBAPWRKYYXPGI-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.58
Rot. Bonds4

About [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methanone

[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methanone (PubChem CID 46909814) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methanone
PubChem CID46909814
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methanone
SMILESCOc1cc2cc(C(=O)N3CCC(CC(C)(C)O)CC3)[nH]c2cn1
InChIInChI=1S/C18H25N3O3/c1-18(2,23)10-12-4-6-21(7-5-12)17(22)14-8-13-9-16(24-3)19-11-15(13)20-14/h8-9,11-12,20,23H,4-7,10H2,1-3H3
InChIKeyLBBAPWRKYYXPGI-UHFFFAOYSA-N
XLogP2.58
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methanone?
The IUPAC name of [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methanone (CID 46909814) is [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methanone.
What is the SMILES notation for [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methanone?
The canonical SMILES for [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methanone is COc1cc2cc(C(=O)N3CCC(CC(C)(C)O)CC3)[nH]c2cn1.
What is the InChIKey of [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methanone?
The InChIKey is LBBAPWRKYYXPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-18(2,23)10-12-4-6-21(7-5-12)17(22)14-8-13-9-16(24-3)19-11-15(13)20-14/h8-9,11-12,20,23H,4-7,10H2,1-3H3.
What are the key properties of [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methanone?
[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methanone has a molecular weight of 331.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methanone is sourced from PubChem (CID 46909814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).