(6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-propan-2-yl-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one

C₃₀H₃₁N₅O₃ — CID 142612715

About (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-propan-2-yl-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one

(6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-propan-2-yl-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one (PubChem CID 142612715) has the molecular formula C₃₀H₃₁N₅O₃ and a molecular weight of 509.61 g/mol. Its IUPAC name is (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-propan-2-yl-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one.

Molecular Properties

• Compound Name: (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-propan-2-yl-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one
• PubChem CID: 142612715
• Molecular Formula: C₃₀H₃₁N₅O₃
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.24
• IUPAC Name: (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-propan-2-yl-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one
• SMILES: CC(C)c1cc(Nc2cnc3c(c2)N2C(=O)C4(CC4)C[C@H]2CO3)ncc1-c1ccc(N2CCCC2=O)cc1
• InChI: InChI=1S/C30H31N5O3/c1-18(2)23-13-26(31-16-24(23)19-5-7-21(8-6-19)34-11-3-4-27(34)36)33-20-12-25-28(32-15-20)38-17-22-14-30(9-10-30)29(37)35(22)25/h5-8,12-13,15-16,18,22H,3-4,9-11,14,17H2,1-2H3,(H,31,33)/t22-/m0/s1
• InChIKey: ZRNRYEHLZNHCLN-QFIPXVFZSA-N
• XLogP: 5.42
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-propan-2-yl-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one?

The IUPAC name of (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-propan-2-yl-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one (CID 142612715) is (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-propan-2-yl-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one.

What is the SMILES notation for (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-propan-2-yl-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one?

The canonical SMILES for (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-propan-2-yl-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one is CC(C)c1cc(Nc2cnc3c(c2)N2C(=O)C4(CC4)C[C@H]2CO3)ncc1-c1ccc(N2CCCC2=O)cc1.

What is the InChIKey of (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-propan-2-yl-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one?

The InChIKey is ZRNRYEHLZNHCLN-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-18(2)23-13-26(31-16-24(23)19-5-7-21(8-6-19)34-11-3-4-27(34)36)33-20-12-25-28(32-15-20)38-17-22-14-30(9-10-30)29(37)35(22)25/h5-8,12-13,15-16,18,22H,3-4,9-11,14,17H2,1-2H3,(H,31,33)/t22-/m0/s1.

What are the key properties of (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-propan-2-yl-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one?

(6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-propan-2-yl-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one has a molecular weight of 509.61 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-propan-2-yl-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one is sourced from PubChem (CID 142612715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142612715 — identifiers, structure, computed properties (public domain)

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