N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide

C28H29N5O4S — CID 123276067

About N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide

N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide (PubChem CID 123276067) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide
• PubChem CID: 123276067
• Molecular Formula: C28H29N5O4S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.19
• IUPAC Name: N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide
• SMILES: O=C(Nc1cccc(-c2ccc(S(O)(O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3nccnc3c2)CC1
• InChI: InChI=1S/C28H29N5O4S/c34-18-21-3-2-16-33(21)38(36,37)22-9-6-19(7-10-22)23-4-1-5-26(31-23)32-27(35)28(12-13-28)20-8-11-24-25(17-20)30-15-14-29-24/h1,4-11,14-15,17,21,34,36-37H,2-3,12-13,16,18H2,(H,31,32,35)/t21-/m1/s1
• InChIKey: BLZKOKKAPHPOJU-OAQYLSRUSA-N
• XLogP: 4.84
• TPSA: 131.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide?

The IUPAC name of N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide (CID 123276067) is N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide?

The canonical SMILES for N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide is O=C(Nc1cccc(-c2ccc(S(O)(O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3nccnc3c2)CC1.

What is the InChIKey of N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide?

The InChIKey is BLZKOKKAPHPOJU-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H29N5O4S/c34-18-21-3-2-16-33(21)38(36,37)22-9-6-19(7-10-22)23-4-1-5-26(31-23)32-27(35)28(12-13-28)20-8-11-24-25(17-20)30-15-14-29-24/h1,4-11,14-15,17,21,34,36-37H,2-3,12-13,16,18H2,(H,31,32,35)/t21-/m1/s1.

What are the key properties of N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide?

N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide has a molecular weight of 531.64 g/mol, XLogP of 4.84, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 123276067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).