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

C22H29N3O5S — CID 86694579

IUPACpropan-2-yl 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2cc3cc(C4=CCN(S(C)(=O)=O)CC4)ncc3o2)CC1
InChIInChI=1S/C22H29N3O5S/c1-15(2)29-22(26)24-8-4-17(5-9-24)20-13-18-12-19(23-14-21(18)30-20)16-6-10-25(11-7-16)31(3,27)28/h6,12-15,17H,4-5,7-11H2,1-3H3
InChIKeyCBEKGCPNMKVELD-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.60
Rot. Bonds4

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

propan-2-yl 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 86694579) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is propan-2-yl 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID86694579
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Namepropan-2-yl 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2cc3cc(C4=CCN(S(C)(=O)=O)CC4)ncc3o2)CC1
InChIInChI=1S/C22H29N3O5S/c1-15(2)29-22(26)24-8-4-17(5-9-24)20-13-18-12-19(23-14-21(18)30-20)16-6-10-25(11-7-16)31(3,27)28/h6,12-15,17H,4-5,7-11H2,1-3H3
InChIKeyCBEKGCPNMKVELD-UHFFFAOYSA-N
XLogP3.60
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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 propan-2-yl 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (CID 86694579) is propan-2-yl 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 propan-2-yl 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 propan-2-yl 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(c2cc3cc(C4=CCN(S(C)(=O)=O)CC4)ncc3o2)CC1.
What is the InChIKey of propan-2-yl 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is CBEKGCPNMKVELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-15(2)29-22(26)24-8-4-17(5-9-24)20-13-18-12-19(23-14-21(18)30-20)16-6-10-25(11-7-16)31(3,27)28/h6,12-15,17H,4-5,7-11H2,1-3H3.
What are the key properties of propan-2-yl 4-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
propan-2-yl 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 447.56 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 86694579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).