sodium 1-[4-[4-[6-methyl-3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C32H25N2NaO5 — CID 144533912

About sodium 1-[4-[4-[6-methyl-3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

sodium 1-[4-[4-[6-methyl-3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 144533912) has the molecular formula C32H25N2NaO5 and a molecular weight of 540.55 g/mol. Its IUPAC name is sodium 1-[4-[4-[6-methyl-3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: sodium 1-[4-[4-[6-methyl-3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 144533912
• Molecular Formula: C32H25N2NaO5
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.17
• IUPAC Name: sodium 1-[4-[4-[6-methyl-3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: Cc1ccc2c(NC(=O)OCc3ccccc3)c(-c3ccc(-c4ccc(C5(C(=O)[O-])CC5)cc4)cc3)oc2n1.[Na+]
• InChI: InChI=1S/C32H26N2O5.Na/c1-20-7-16-26-27(34-31(37)38-19-21-5-3-2-4-6-21)28(39-29(26)33-20)24-10-8-22(9-11-24)23-12-14-25(15-13-23)32(17-18-32)30(35)36;/h2-16H,17-19H2,1H3,(H,34,37)(H,35,36);/q;+1/p-1
• InChIKey: MLCSXELTZMOBDI-UHFFFAOYSA-M
• XLogP: 3.00
• TPSA: 104.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium 1-[4-[4-[6-methyl-3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of sodium 1-[4-[4-[6-methyl-3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 144533912) is sodium 1-[4-[4-[6-methyl-3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for sodium 1-[4-[4-[6-methyl-3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for sodium 1-[4-[4-[6-methyl-3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is Cc1ccc2c(NC(=O)OCc3ccccc3)c(-c3ccc(-c4ccc(C5(C(=O)[O-])CC5)cc4)cc3)oc2n1.[Na+].

What is the InChIKey of sodium 1-[4-[4-[6-methyl-3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is MLCSXELTZMOBDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H26N2O5.Na/c1-20-7-16-26-27(34-31(37)38-19-21-5-3-2-4-6-21)28(39-29(26)33-20)24-10-8-22(9-11-24)23-12-14-25(15-13-23)32(17-18-32)30(35)36;/h2-16H,17-19H2,1H3,(H,34,37)(H,35,36);/q;+1/p-1.

What are the key properties of sodium 1-[4-[4-[6-methyl-3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

sodium 1-[4-[4-[6-methyl-3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 540.55 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[4-[4-[6-methyl-3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 144533912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).