tetrakis((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

C140H160N30O24 — CID 157180224

IUPACtetrakis((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
SMILESCOc1cc2c(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.COc1cc2c(N3CCN(COc4cc5c(cc4CO)C(=O)N4CCC[C@H]4C=N5)CC3)ncnc2cc1CO.COc1cc2c(N3CCN(COc4cc5c(cc4CO)C(=O)N4CCC[C@H]4C=N5)CC3)ncnc2cc1CO.COc1cc2c(N3CCN(COc4cc5c(cc4CO)C(=O)N4CCC[C@H]4C=N5)CC3)ncnc2cc1CO
InChIInChI=1S/4C28H32N6O5.C28H32N6O4/c4*1-38-25-11-21-23(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/h4*9-13,16,20,35-36H,2-8,14-15,17H2,1H3;10-14,16,20,35H,3-9,15,17H2,1-2H3/t5*20-/m00000/s1
InChIKeyAOMGLBPVGLDPEF-AMTOOYENSA-N
MW2647.01 g/mol
LogP11.33
Rot. Bonds34

About tetrakis((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

tetrakis((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 (PubChem CID 157180224) has the molecular formula C140H160N30O24 and a molecular weight of 2647.01 g/mol. Its IUPAC name is tetrakis((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.

Molecular Properties

Compound Nametetrakis((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
PubChem CID157180224
Molecular FormulaC140H160N30O24
Molecular Weight2647.01 g/mol
Exact Mass2645.22
IUPAC Nametetrakis((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
SMILESCOc1cc2c(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.COc1cc2c(N3CCN(COc4cc5c(cc4CO)C(=O)N4CCC[C@H]4C=N5)CC3)ncnc2cc1CO.COc1cc2c(N3CCN(COc4cc5c(cc4CO)C(=O)N4CCC[C@H]4C=N5)CC3)ncnc2cc1CO.COc1cc2c(N3CCN(COc4cc5c(cc4CO)C(=O)N4CCC[C@H]4C=N5)CC3)ncnc2cc1CO
InChIInChI=1S/4C28H32N6O5.C28H32N6O4/c4*1-38-25-11-21-23(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/h4*9-13,16,20,35-36H,2-8,14-15,17H2,1H3;10-14,16,20,35H,3-9,15,17H2,1-2H3/t5*20-/m00000/s1
InChIKeyAOMGLBPVGLDPEF-AMTOOYENSA-N
XLogP11.33
TPSA599.02 Ų
H-Bond Donors9
H-Bond Acceptors49
Rotatable Bonds34
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002647.01
LogP ≤ 511.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1049

Analyze tetrakis((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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrakis((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?
The IUPAC name of tetrakis((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 (CID 157180224) is tetrakis((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.
What is the SMILES notation for tetrakis((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?
The canonical SMILES for tetrakis((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 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.COc1cc2c(N3CCN(COc4cc5c(cc4CO)C(=O)N4CCC[C@H]4C=N5)CC3)ncnc2cc1CO.COc1cc2c(N3CCN(COc4cc5c(cc4CO)C(=O)N4CCC[C@H]4C=N5)CC3)ncnc2cc1CO.COc1cc2c(N3CCN(COc4cc5c(cc4CO)C(=O)N4CCC[C@H]4C=N5)CC3)ncnc2cc1CO.
What is the InChIKey of tetrakis((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?
The InChIKey is AOMGLBPVGLDPEF-AMTOOYENSA-N. The full InChI is InChI=1S/4C28H32N6O5.C28H32N6O4/c4*1-38-25-11-21-23(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/h4*9-13,16,20,35-36H,2-8,14-15,17H2,1H3;10-14,16,20,35H,3-9,15,17H2,1-2H3/t5*20-/m00000/s1.
What are the key properties of tetrakis((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?
tetrakis((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 has a molecular weight of 2647.01 g/mol, XLogP of 11.33, 34 rotatable bonds, 9 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((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 is sourced from PubChem (CID 157180224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).