3,18-bis(2-aminoethoxy)-N-(1-cyanoethyl)-14-[methyl-[2-[3-(methylamino)propanoylamino]acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;butan-1-amine

C37H56N10O7 — CID 145310850

About 3,18-bis(2-aminoethoxy)-N-(1-cyanoethyl)-14-[methyl-[2-[3-(methylamino)propanoylamino]acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;butan-1-amine

3,18-bis(2-aminoethoxy)-N-(1-cyanoethyl)-14-[methyl-[2-[3-(methylamino)propanoylamino]acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;butan-1-amine (PubChem CID 145310850) has the molecular formula C37H56N10O7 and a molecular weight of 752.92 g/mol. Its IUPAC name is 3,18-bis(2-aminoethoxy)-N-(1-cyanoethyl)-14-[methyl-[2-[3-(methylamino)propanoylamino]acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;butan-1-amine.

Molecular Properties

• Compound Name: 3,18-bis(2-aminoethoxy)-N-(1-cyanoethyl)-14-[methyl-[2-[3-(methylamino)propanoylamino]acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;butan-1-amine
• PubChem CID: 145310850
• Molecular Formula: C37H56N10O7
• Molecular Weight: 752.92 g/mol
• Exact Mass: 752.43
• IUPAC Name: 3,18-bis(2-aminoethoxy)-N-(1-cyanoethyl)-14-[methyl-[2-[3-(methylamino)propanoylamino]acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;butan-1-amine
• SMILES: CCCCN.CNCCC(=O)NCC(=O)N(C)C1C(=O)NCC(=O)NC(C(=O)NC(C)C#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C33H45N9O7.C4H11N/c1-20(17-36)40-32(46)25-15-21-4-6-26(48-12-9-34)23(14-21)24-16-22(5-7-27(24)49-13-10-35)31(33(47)39-18-29(44)41-25)42(3)30(45)19-38-28(43)8-11-37-2;1-2-3-4-5/h4-7,14,16,20,25,31,37H,8-13,15,18-19,34-35H2,1-3H3,(H,38,43)(H,39,47)(H,40,46)(H,41,44);2-5H2,1H3
• InChIKey: FPSXQOBZFDUVQC-UHFFFAOYSA-N
• XLogP: -0.82
• TPSA: 269.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.92
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3,18-bis(2-aminoethoxy)-N-(1-cyanoethyl)-14-[methyl-[2-[3-(methylamino)propanoylamino]acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;butan-1-amine?

The IUPAC name of 3,18-bis(2-aminoethoxy)-N-(1-cyanoethyl)-14-[methyl-[2-[3-(methylamino)propanoylamino]acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;butan-1-amine (CID 145310850) is 3,18-bis(2-aminoethoxy)-N-(1-cyanoethyl)-14-[methyl-[2-[3-(methylamino)propanoylamino]acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;butan-1-amine.

What is the SMILES notation for 3,18-bis(2-aminoethoxy)-N-(1-cyanoethyl)-14-[methyl-[2-[3-(methylamino)propanoylamino]acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;butan-1-amine?

The canonical SMILES for 3,18-bis(2-aminoethoxy)-N-(1-cyanoethyl)-14-[methyl-[2-[3-(methylamino)propanoylamino]acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;butan-1-amine is CCCCN.CNCCC(=O)NCC(=O)N(C)C1C(=O)NCC(=O)NC(C(=O)NC(C)C#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of 3,18-bis(2-aminoethoxy)-N-(1-cyanoethyl)-14-[methyl-[2-[3-(methylamino)propanoylamino]acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;butan-1-amine?

The InChIKey is FPSXQOBZFDUVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N9O7.C4H11N/c1-20(17-36)40-32(46)25-15-21-4-6-26(48-12-9-34)23(14-21)24-16-22(5-7-27(24)49-13-10-35)31(33(47)39-18-29(44)41-25)42(3)30(45)19-38-28(43)8-11-37-2;1-2-3-4-5/h4-7,14,16,20,25,31,37H,8-13,15,18-19,34-35H2,1-3H3,(H,38,43)(H,39,47)(H,40,46)(H,41,44);2-5H2,1H3.

What are the key properties of 3,18-bis(2-aminoethoxy)-N-(1-cyanoethyl)-14-[methyl-[2-[3-(methylamino)propanoylamino]acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;butan-1-amine?

3,18-bis(2-aminoethoxy)-N-(1-cyanoethyl)-14-[methyl-[2-[3-(methylamino)propanoylamino]acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;butan-1-amine has a molecular weight of 752.92 g/mol, XLogP of -0.82, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,18-bis(2-aminoethoxy)-N-(1-cyanoethyl)-14-[methyl-[2-[3-(methylamino)propanoylamino]acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;butan-1-amine is sourced from PubChem (CID 145310850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).