(6aS)-2-(hydroxymethyl)-3-[[4-[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[[4-(6-methoxy-7-methylquinazolin-4-yl)piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[(4-quinazolin-4-ylpiperazin-1-yl)methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C82H92N18O12 — CID 157260036

About (6aS)-2-(hydroxymethyl)-3-[[4-[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[[4-(6-methoxy-7-methylquinazolin-4-yl)piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[(4-quinazolin-4-ylpiperazin-1-yl)methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2-(hydroxymethyl)-3-[[4-[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[[4-(6-methoxy-7-methylquinazolin-4-yl)piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[(4-quinazolin-4-ylpiperazin-1-yl)methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 157260036) has the molecular formula C82H92N18O12 and a molecular weight of 1521.75 g/mol. Its IUPAC name is (6aS)-2-(hydroxymethyl)-3-[[4-[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[[4-(6-methoxy-7-methylquinazolin-4-yl)piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[(4-quinazolin-4-ylpiperazin-1-yl)methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-2-(hydroxymethyl)-3-[[4-[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[[4-(6-methoxy-7-methylquinazolin-4-yl)piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[(4-quinazolin-4-ylpiperazin-1-yl)methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 157260036
• Molecular Formula: C82H92N18O12
• Molecular Weight: 1521.75 g/mol
• Exact Mass: 1520.71
• IUPAC Name: (6aS)-2-(hydroxymethyl)-3-[[4-[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[[4-(6-methoxy-7-methylquinazolin-4-yl)piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[(4-quinazolin-4-ylpiperazin-1-yl)methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(N3CCN(COc4cc5c(cc4CO)C(=O)N4CCC[C@H]4C=N5)CC3)ncnc2cc1C.COc1cc2c(N3CCN(COc4cc5c(cc4CO)C(=O)N4CCC[C@H]4C=N5)CC3)ncnc2cc1CO.O=C1c2cc(CO)c(OCN3CCN(c4ncnc5ccccc45)CC3)cc2N=C[C@@H]2CCCN12
• InChI: InChI=1S/C28H32N6O5.C28H32N6O4.C26H28N6O3/c1-38-25-11-21-23(10-19(25)15-36)30-16-31-27(21)33-7-5-32(6-8-33)17-39-26-12-24-22(9-18(26)14-35)28(37)34-4-2-3-20(34)13-29-24;1-18-10-23-21(12-25(18)37-2)27(31-16-30-23)33-8-6-32(7-9-33)17-38-26-13-24-22(11-19(26)15-35)28(36)34-5-3-4-20(34)14-29-24;33-15-18-12-21-23(27-14-19-4-3-7-32(19)26(21)34)13-24(18)35-17-30-8-10-31(11-9-30)25-20-5-1-2-6-22(20)28-16-29-25/h9-13,16,20,35-36H,2-8,14-15,17H2,1H3;10-14,16,20,35H,3-9,15,17H2,1-2H3;1-2,5-6,12-14,16,19,33H,3-4,7-11,15,17H2/t2*20-;19-/m000/s1
• InChIKey: AXIQIRSJXWDXMY-LPWVSKIUSA-N
• XLogP: 7.62
• TPSA: 321.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1521.75
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-(hydroxymethyl)-3-[[4-[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[[4-(6-methoxy-7-methylquinazolin-4-yl)piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[(4-quinazolin-4-ylpiperazin-1-yl)methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-2-(hydroxymethyl)-3-[[4-[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[[4-(6-methoxy-7-methylquinazolin-4-yl)piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[(4-quinazolin-4-ylpiperazin-1-yl)methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 157260036) is (6aS)-2-(hydroxymethyl)-3-[[4-[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[[4-(6-methoxy-7-methylquinazolin-4-yl)piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[(4-quinazolin-4-ylpiperazin-1-yl)methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-2-(hydroxymethyl)-3-[[4-[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[[4-(6-methoxy-7-methylquinazolin-4-yl)piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[(4-quinazolin-4-ylpiperazin-1-yl)methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-2-(hydroxymethyl)-3-[[4-[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[[4-(6-methoxy-7-methylquinazolin-4-yl)piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[(4-quinazolin-4-ylpiperazin-1-yl)methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(N3CCN(COc4cc5c(cc4CO)C(=O)N4CCC[C@H]4C=N5)CC3)ncnc2cc1C.COc1cc2c(N3CCN(COc4cc5c(cc4CO)C(=O)N4CCC[C@H]4C=N5)CC3)ncnc2cc1CO.O=C1c2cc(CO)c(OCN3CCN(c4ncnc5ccccc45)CC3)cc2N=C[C@@H]2CCCN12.

What is the InChIKey of (6aS)-2-(hydroxymethyl)-3-[[4-[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[[4-(6-methoxy-7-methylquinazolin-4-yl)piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[(4-quinazolin-4-ylpiperazin-1-yl)methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is AXIQIRSJXWDXMY-LPWVSKIUSA-N. The full InChI is InChI=1S/C28H32N6O5.C28H32N6O4.C26H28N6O3/c1-38-25-11-21-23(10-19(25)15-36)30-16-31-27(21)33-7-5-32(6-8-33)17-39-26-12-24-22(9-18(26)14-35)28(37)34-4-2-3-20(34)13-29-24;1-18-10-23-21(12-25(18)37-2)27(31-16-30-23)33-8-6-32(7-9-33)17-38-26-13-24-22(11-19(26)15-35)28(36)34-5-3-4-20(34)14-29-24;33-15-18-12-21-23(27-14-19-4-3-7-32(19)26(21)34)13-24(18)35-17-30-8-10-31(11-9-30)25-20-5-1-2-6-22(20)28-16-29-25/h9-13,16,20,35-36H,2-8,14-15,17H2,1H3;10-14,16,20,35H,3-9,15,17H2,1-2H3;1-2,5-6,12-14,16,19,33H,3-4,7-11,15,17H2/t2*20-;19-/m000/s1.

What are the key properties of (6aS)-2-(hydroxymethyl)-3-[[4-[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[[4-(6-methoxy-7-methylquinazolin-4-yl)piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[(4-quinazolin-4-ylpiperazin-1-yl)methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-2-(hydroxymethyl)-3-[[4-[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[[4-(6-methoxy-7-methylquinazolin-4-yl)piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[(4-quinazolin-4-ylpiperazin-1-yl)methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 1521.75 g/mol, XLogP of 7.62, 18 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-(hydroxymethyl)-3-[[4-[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[[4-(6-methoxy-7-methylquinazolin-4-yl)piperazin-1-yl]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-(hydroxymethyl)-3-[(4-quinazolin-4-ylpiperazin-1-yl)methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 157260036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).