(1S)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one;(1R)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one

C58H52N16O6 — CID 157155359

About (1S)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one;(1R)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one

(1S)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one;(1R)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one (PubChem CID 157155359) has the molecular formula C58H52N16O6 and a molecular weight of 1069.16 g/mol. Its IUPAC name is (1S)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one;(1R)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one.

Molecular Properties

• Compound Name: (1S)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one;(1R)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one
• PubChem CID: 157155359
• Molecular Formula: C58H52N16O6
• Molecular Weight: 1069.16 g/mol
• Exact Mass: 1068.43
• IUPAC Name: (1S)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one;(1R)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one
• SMILES: Nc1nc2c(cnn2[C@@H](C(=O)CCc2cccc(C3(O)CCC3)n2)c2ccccc2)c2nc(-c3ccco3)nn12.Nc1nc2c(cnn2[C@H](C(=O)CCc2cccc(C3(O)CCC3)n2)c2ccccc2)c2nc(-c3ccco3)nn12
• InChI: InChI=1S/2C29H26N8O3/c2*30-28-34-27-20(26-33-25(35-37(26)28)22-10-5-16-40-22)17-31-36(27)24(18-7-2-1-3-8-18)21(38)13-12-19-9-4-11-23(32-19)29(39)14-6-15-29/h2*1-5,7-11,16-17,24,39H,6,12-15H2,(H2,30,34)/t2*24-/m10/s1
• InChIKey: ALSYBLXRRKHDAZ-STCDVQFJSA-N
• XLogP: 7.75
• TPSA: 300.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.16
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one;(1R)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one?

The IUPAC name of (1S)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one;(1R)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one (CID 157155359) is (1S)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one;(1R)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one.

What is the SMILES notation for (1S)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one;(1R)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one?

The canonical SMILES for (1S)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one;(1R)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one is Nc1nc2c(cnn2[C@@H](C(=O)CCc2cccc(C3(O)CCC3)n2)c2ccccc2)c2nc(-c3ccco3)nn12.Nc1nc2c(cnn2[C@H](C(=O)CCc2cccc(C3(O)CCC3)n2)c2ccccc2)c2nc(-c3ccco3)nn12.

What is the InChIKey of (1S)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one;(1R)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one?

The InChIKey is ALSYBLXRRKHDAZ-STCDVQFJSA-N. The full InChI is InChI=1S/2C29H26N8O3/c2*30-28-34-27-20(26-33-25(35-37(26)28)22-10-5-16-40-22)17-31-36(27)24(18-7-2-1-3-8-18)21(38)13-12-19-9-4-11-23(32-19)29(39)14-6-15-29/h2*1-5,7-11,16-17,24,39H,6,12-15H2,(H2,30,34)/t2*24-/m10/s1.

What are the key properties of (1S)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one;(1R)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one?

(1S)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one;(1R)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one has a molecular weight of 1069.16 g/mol, XLogP of 7.75, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one;(1R)-1-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-1-phenylbutan-2-one is sourced from PubChem (CID 157155359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).