bis(2-[3-[[(1-acetylpiperidin-3-yl)amino]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one);2-[3-[[(3R)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C108H126N26O12S4 — CID 161059062

About bis(2-[3-[[(1-acetylpiperidin-3-yl)amino]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one);2-[3-[[(3R)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

bis(2-[3-[[(1-acetylpiperidin-3-yl)amino]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one);2-[3-[[(3R)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 161059062) has the molecular formula C108H126N26O12S4 and a molecular weight of 2108.63 g/mol. Its IUPAC name is bis(2-[3-[[(1-acetylpiperidin-3-yl)amino]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one);2-[3-[[(3R)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: bis(2-[3-[[(1-acetylpiperidin-3-yl)amino]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one);2-[3-[[(3R)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• PubChem CID: 161059062
• Molecular Formula: C108H126N26O12S4
• Molecular Weight: 2108.63 g/mol
• Exact Mass: 2106.89
• IUPAC Name: bis(2-[3-[[(1-acetylpiperidin-3-yl)amino]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one);2-[3-[[(3R)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• SMILES: C=S(=O)(NC1CCCN(C(C)=O)C1)c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1.C=S(=O)(NC1CCCN(C(C)=O)C1)c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1.C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCC[C@@H](O)C1.C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCC[C@H](O)C1
• InChI: InChI=1S/2C28H33N7O3S.2C26H30N6O3S/c2*1-18-11-12-24-23(14-18)27(37)34(4)25-16-29-28(31-26(25)33(24)3)30-20-8-6-10-22(15-20)39(5,38)32-21-9-7-13-35(17-21)19(2)36;2*1-17-10-11-22-21(13-17)25(34)31(3)23-15-27-26(29-24(23)30(22)2)28-18-7-5-9-20(14-18)36(4,35)32-12-6-8-19(33)16-32/h2*6,8,10-12,14-16,21H,5,7,9,13,17H2,1-4H3,(H,32,38)(H,29,30,31);2*5,7,9-11,13-15,19,33H,4,6,8,12,16H2,1-3H3,(H,27,28,29)/t;;2*19-,36?/m..10/s1
• InChIKey: UDDOLIJUCKSNHV-ODABOZNRSA-N
• XLogP: 13.62
• TPSA: 425.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2108.63
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[3-[[(1-acetylpiperidin-3-yl)amino]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one);2-[3-[[(3R)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The IUPAC name of bis(2-[3-[[(1-acetylpiperidin-3-yl)amino]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one);2-[3-[[(3R)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 161059062) is bis(2-[3-[[(1-acetylpiperidin-3-yl)amino]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one);2-[3-[[(3R)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

What is the SMILES notation for bis(2-[3-[[(1-acetylpiperidin-3-yl)amino]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one);2-[3-[[(3R)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The canonical SMILES for bis(2-[3-[[(1-acetylpiperidin-3-yl)amino]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one);2-[3-[[(3R)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is C=S(=O)(NC1CCCN(C(C)=O)C1)c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1.C=S(=O)(NC1CCCN(C(C)=O)C1)c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1.C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCC[C@@H](O)C1.C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCC[C@H](O)C1.

What is the InChIKey of bis(2-[3-[[(1-acetylpiperidin-3-yl)amino]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one);2-[3-[[(3R)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The InChIKey is UDDOLIJUCKSNHV-ODABOZNRSA-N. The full InChI is InChI=1S/2C28H33N7O3S.2C26H30N6O3S/c2*1-18-11-12-24-23(14-18)27(37)34(4)25-16-29-28(31-26(25)33(24)3)30-20-8-6-10-22(15-20)39(5,38)32-21-9-7-13-35(17-21)19(2)36;2*1-17-10-11-22-21(13-17)25(34)31(3)23-15-27-26(29-24(23)30(22)2)28-18-7-5-9-20(14-18)36(4,35)32-12-6-8-19(33)16-32/h2*6,8,10-12,14-16,21H,5,7,9,13,17H2,1-4H3,(H,32,38)(H,29,30,31);2*5,7,9-11,13-15,19,33H,4,6,8,12,16H2,1-3H3,(H,27,28,29)/t;;2*19-,36?/m..10/s1.

What are the key properties of bis(2-[3-[[(1-acetylpiperidin-3-yl)amino]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one);2-[3-[[(3R)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

bis(2-[3-[[(1-acetylpiperidin-3-yl)amino]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one);2-[3-[[(3R)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 2108.63 g/mol, XLogP of 13.62, 18 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[3-[[(1-acetylpiperidin-3-yl)amino]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one);2-[3-[[(3R)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[3-[[(3S)-3-hydroxypiperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 161059062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).