6-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol

C25H27N5O2 — CID 168977518

About 6-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol

6-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol (PubChem CID 168977518) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 6-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol.

Molecular Properties

• Compound Name: 6-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol
• PubChem CID: 168977518
• Molecular Formula: C25H27N5O2
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.22
• IUPAC Name: 6-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol
• SMILES: Cc1nc2c(C)c(O)c(-c3ccc4nc(N5CC[C@H](NCC6CC6)C5)ccc4n3)cc2o1
• InChI: InChI=1S/C25H27N5O2/c1-14-24-22(32-15(2)27-24)11-18(25(14)31)19-5-6-21-20(28-19)7-8-23(29-21)30-10-9-17(13-30)26-12-16-3-4-16/h5-8,11,16-17,26,31H,3-4,9-10,12-13H2,1-2H3/t17-/m0/s1
• InChIKey: TYKXFMUXLGILRI-KRWDZBQOSA-N
• XLogP: 4.34
• TPSA: 87.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol?

The IUPAC name of 6-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol (CID 168977518) is 6-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol.

What is the SMILES notation for 6-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol?

The canonical SMILES for 6-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol is Cc1nc2c(C)c(O)c(-c3ccc4nc(N5CC[C@H](NCC6CC6)C5)ccc4n3)cc2o1.

What is the InChIKey of 6-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol?

The InChIKey is TYKXFMUXLGILRI-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-14-24-22(32-15(2)27-24)11-18(25(14)31)19-5-6-21-20(28-19)7-8-23(29-21)30-10-9-17(13-30)26-12-16-3-4-16/h5-8,11,16-17,26,31H,3-4,9-10,12-13H2,1-2H3/t17-/m0/s1.

What are the key properties of 6-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol?

6-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol has a molecular weight of 429.52 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2,4-dimethyl-1,3-benzoxazol-5-ol is sourced from PubChem (CID 168977518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).