1-[4-[4-cyclopropyl-6-[[(6S)-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-12-yl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one

C28H29N5O2 — CID 166787996

About 1-[4-[4-cyclopropyl-6-[[(6S)-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-12-yl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one

1-[4-[4-cyclopropyl-6-[[(6S)-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-12-yl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one (PubChem CID 166787996) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[4-[4-cyclopropyl-6-[[(6S)-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-12-yl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-cyclopropyl-6-[[(6S)-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-12-yl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one
• PubChem CID: 166787996
• Molecular Formula: C28H29N5O2
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.23
• IUPAC Name: 1-[4-[4-cyclopropyl-6-[[(6S)-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-12-yl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one
• SMILES: O=C1CCCN1c1ccc(-c2cnc(Nc3cnc4c(c3)N3CCC[C@H]3CO4)cc2C2CC2)cc1
• InChI: InChI=1S/C28H29N5O2/c34-27-4-2-12-33(27)21-9-7-19(8-10-21)24-16-29-26(14-23(24)18-5-6-18)31-20-13-25-28(30-15-20)35-17-22-3-1-11-32(22)25/h7-10,13-16,18,22H,1-6,11-12,17H2,(H,29,31)/t22-/m0/s1
• InChIKey: WXORFOQHEFGLKY-QFIPXVFZSA-N
• XLogP: 5.25
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-cyclopropyl-6-[[(6S)-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-12-yl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one?

The IUPAC name of 1-[4-[4-cyclopropyl-6-[[(6S)-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-12-yl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one (CID 166787996) is 1-[4-[4-cyclopropyl-6-[[(6S)-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-12-yl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[4-[4-cyclopropyl-6-[[(6S)-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-12-yl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one?

The canonical SMILES for 1-[4-[4-cyclopropyl-6-[[(6S)-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-12-yl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(-c2cnc(Nc3cnc4c(c3)N3CCC[C@H]3CO4)cc2C2CC2)cc1.

What is the InChIKey of 1-[4-[4-cyclopropyl-6-[[(6S)-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-12-yl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one?

The InChIKey is WXORFOQHEFGLKY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29N5O2/c34-27-4-2-12-33(27)21-9-7-19(8-10-21)24-16-29-26(14-23(24)18-5-6-18)31-20-13-25-28(30-15-20)35-17-22-3-1-11-32(22)25/h7-10,13-16,18,22H,1-6,11-12,17H2,(H,29,31)/t22-/m0/s1.

What are the key properties of 1-[4-[4-cyclopropyl-6-[[(6S)-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-12-yl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one?

1-[4-[4-cyclopropyl-6-[[(6S)-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-12-yl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one has a molecular weight of 467.57 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-cyclopropyl-6-[[(6S)-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-12-yl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 166787996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).