(1-methylcyclopropyl) 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate

C23H29N3O5S — CID 86694581

IUPAC(1-methylcyclopropyl) 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(c3cc4cc(C5=CCN(S(C)(=O)=O)CC5)ncc4o3)CC2)CC1
InChIInChI=1S/C23H29N3O5S/c1-23(7-8-23)31-22(27)25-9-3-17(4-10-25)20-14-18-13-19(24-15-21(18)30-20)16-5-11-26(12-6-16)32(2,28)29/h5,13-15,17H,3-4,6-12H2,1-2H3
InChIKeyOPONJXMKLSMFOP-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.74
Rot. Bonds4

About (1-methylcyclopropyl) 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate

(1-methylcyclopropyl) 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 86694581) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID86694581
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name(1-methylcyclopropyl) 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(c3cc4cc(C5=CCN(S(C)(=O)=O)CC5)ncc4o3)CC2)CC1
InChIInChI=1S/C23H29N3O5S/c1-23(7-8-23)31-22(27)25-9-3-17(4-10-25)20-14-18-13-19(24-15-21(18)30-20)16-5-11-26(12-6-16)32(2,28)29/h5,13-15,17H,3-4,6-12H2,1-2H3
InChIKeyOPONJXMKLSMFOP-UHFFFAOYSA-N
XLogP3.74
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (CID 86694581) is (1-methylcyclopropyl) 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate is CC1(OC(=O)N2CCC(c3cc4cc(C5=CCN(S(C)(=O)=O)CC5)ncc4o3)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is OPONJXMKLSMFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-23(7-8-23)31-22(27)25-9-3-17(4-10-25)20-14-18-13-19(24-15-21(18)30-20)16-5-11-26(12-6-16)32(2,28)29/h5,13-15,17H,3-4,6-12H2,1-2H3.
What are the key properties of (1-methylcyclopropyl) 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86694581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).