(2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)pyrido[3,4-b]pyrazin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

C27H25N5O4S — CID 170544880

About (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)pyrido[3,4-b]pyrazin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

(2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)pyrido[3,4-b]pyrazin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170544880) has the molecular formula C27H25N5O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)pyrido[3,4-b]pyrazin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)pyrido[3,4-b]pyrazin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170544880
• Molecular Formula: C27H25N5O4S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.16
• IUPAC Name: (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)pyrido[3,4-b]pyrazin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: C[C@H]1COCc2ccc(C(=O)NCc3cc4nc(-c5cccc(C6CC6)n5)cnc4cn3)cc2S1(=O)=O
• InChI: InChI=1S/C27H25N5O4S/c1-16-14-36-15-19-8-7-18(9-26(19)37(16,34)35)27(33)30-11-20-10-23-24(12-28-20)29-13-25(32-23)22-4-2-3-21(31-22)17-5-6-17/h2-4,7-10,12-13,16-17H,5-6,11,14-15H2,1H3,(H,30,33)/t16-/m0/s1
• InChIKey: DJJPTNACEKZTEV-INIZCTEOSA-N
• XLogP: 3.59
• TPSA: 124.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)pyrido[3,4-b]pyrazin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The IUPAC name of (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)pyrido[3,4-b]pyrazin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170544880) is (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)pyrido[3,4-b]pyrazin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

What is the SMILES notation for (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)pyrido[3,4-b]pyrazin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The canonical SMILES for (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)pyrido[3,4-b]pyrazin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is C[C@H]1COCc2ccc(C(=O)NCc3cc4nc(-c5cccc(C6CC6)n5)cnc4cn3)cc2S1(=O)=O.

What is the InChIKey of (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)pyrido[3,4-b]pyrazin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The InChIKey is DJJPTNACEKZTEV-INIZCTEOSA-N. The full InChI is InChI=1S/C27H25N5O4S/c1-16-14-36-15-19-8-7-18(9-26(19)37(16,34)35)27(33)30-11-20-10-23-24(12-28-20)29-13-25(32-23)22-4-2-3-21(31-22)17-5-6-17/h2-4,7-10,12-13,16-17H,5-6,11,14-15H2,1H3,(H,30,33)/t16-/m0/s1.

What are the key properties of (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)pyrido[3,4-b]pyrazin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

(2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)pyrido[3,4-b]pyrazin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 515.60 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)pyrido[3,4-b]pyrazin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170544880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).