N-[5-[4-[[3-[7-[2-[9-[2-[3-[6,7-dichloro-2-(3-hydroxyprop-1-en-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]dec-9-enoxy]ethoxy]hept-1-en-2-ylamino]propylamino]methyl]phenyl]-3-[[4-hydroxy-1-[3-(4-methylcyclohexa-1,5-dien-1-yl)butanoyl]piperidin-4-yl]methyl]-1-methylpyrazol-4-yl]-N'-methylmethanimidamide

C71H102Cl2N12O5 — CID 172579950

About N-[5-[4-[[3-[7-[2-[9-[2-[3-[6,7-dichloro-2-(3-hydroxyprop-1-en-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]dec-9-enoxy]ethoxy]hept-1-en-2-ylamino]propylamino]methyl]phenyl]-3-[[4-hydroxy-1-[3-(4-methylcyclohexa-1,5-dien-1-yl)butanoyl]piperidin-4-yl]methyl]-1-methylpyrazol-4-yl]-N'-methylmethanimidamide

N-[5-[4-[[3-[7-[2-[9-[2-[3-[6,7-dichloro-2-(3-hydroxyprop-1-en-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]dec-9-enoxy]ethoxy]hept-1-en-2-ylamino]propylamino]methyl]phenyl]-3-[[4-hydroxy-1-[3-(4-methylcyclohexa-1,5-dien-1-yl)butanoyl]piperidin-4-yl]methyl]-1-methylpyrazol-4-yl]-N'-methylmethanimidamide (PubChem CID 172579950) has the molecular formula C71H102Cl2N12O5 and a molecular weight of 1274.58 g/mol. Its IUPAC name is N-[5-[4-[[3-[7-[2-[9-[2-[3-[6,7-dichloro-2-(3-hydroxyprop-1-en-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]dec-9-enoxy]ethoxy]hept-1-en-2-ylamino]propylamino]methyl]phenyl]-3-[[4-hydroxy-1-[3-(4-methylcyclohexa-1,5-dien-1-yl)butanoyl]piperidin-4-yl]methyl]-1-methylpyrazol-4-yl]-N'-methylmethanimidamide.

Molecular Properties

• Compound Name: N-[5-[4-[[3-[7-[2-[9-[2-[3-[6,7-dichloro-2-(3-hydroxyprop-1-en-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]dec-9-enoxy]ethoxy]hept-1-en-2-ylamino]propylamino]methyl]phenyl]-3-[[4-hydroxy-1-[3-(4-methylcyclohexa-1,5-dien-1-yl)butanoyl]piperidin-4-yl]methyl]-1-methylpyrazol-4-yl]-N'-methylmethanimidamide
• PubChem CID: 172579950
• Molecular Formula: C71H102Cl2N12O5
• Molecular Weight: 1274.58 g/mol
• Exact Mass: 1272.75
• IUPAC Name: N-[5-[4-[[3-[7-[2-[9-[2-[3-[6,7-dichloro-2-(3-hydroxyprop-1-en-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]dec-9-enoxy]ethoxy]hept-1-en-2-ylamino]propylamino]methyl]phenyl]-3-[[4-hydroxy-1-[3-(4-methylcyclohexa-1,5-dien-1-yl)butanoyl]piperidin-4-yl]methyl]-1-methylpyrazol-4-yl]-N'-methylmethanimidamide
• SMILES: C=C(CCCCCOCCOCCCCCCCCC(=C)NCCn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=C)CO)CC4)n1)NCCCNCc1ccc(-c2c(N/C=N/C)c(CC3(O)CCN(C(=O)CC(C)C4=CCC(C)C=C4)CC3)nn2C)cc1
• InChI: InChI=1S/C71H102Cl2N12O5/c1-51-20-24-57(25-21-51)52(2)44-65(87)83-37-30-71(88,31-38-83)46-64-68(78-50-74-6)70(82(7)80-64)58-26-22-56(23-27-58)47-75-32-17-33-76-53(3)19-14-12-16-41-90-43-42-89-40-15-11-9-8-10-13-18-54(4)77-34-39-85-36-29-63(81-85)59-45-61(72)67(73)69-66(59)60-48-84(55(5)49-86)35-28-62(60)79-69/h20,22-27,29,36,45,50-52,75-77,79,86,88H,3-5,8-19,21,28,30-35,37-44,46-49H2,1-2,6-7H3,(H,74,78)
• InChIKey: VTJLBBAXDYMYSH-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 194.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 40
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1274.58
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[3-[7-[2-[9-[2-[3-[6,7-dichloro-2-(3-hydroxyprop-1-en-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]dec-9-enoxy]ethoxy]hept-1-en-2-ylamino]propylamino]methyl]phenyl]-3-[[4-hydroxy-1-[3-(4-methylcyclohexa-1,5-dien-1-yl)butanoyl]piperidin-4-yl]methyl]-1-methylpyrazol-4-yl]-N'-methylmethanimidamide?

The IUPAC name of N-[5-[4-[[3-[7-[2-[9-[2-[3-[6,7-dichloro-2-(3-hydroxyprop-1-en-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]dec-9-enoxy]ethoxy]hept-1-en-2-ylamino]propylamino]methyl]phenyl]-3-[[4-hydroxy-1-[3-(4-methylcyclohexa-1,5-dien-1-yl)butanoyl]piperidin-4-yl]methyl]-1-methylpyrazol-4-yl]-N'-methylmethanimidamide (CID 172579950) is N-[5-[4-[[3-[7-[2-[9-[2-[3-[6,7-dichloro-2-(3-hydroxyprop-1-en-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]dec-9-enoxy]ethoxy]hept-1-en-2-ylamino]propylamino]methyl]phenyl]-3-[[4-hydroxy-1-[3-(4-methylcyclohexa-1,5-dien-1-yl)butanoyl]piperidin-4-yl]methyl]-1-methylpyrazol-4-yl]-N'-methylmethanimidamide.

What is the SMILES notation for N-[5-[4-[[3-[7-[2-[9-[2-[3-[6,7-dichloro-2-(3-hydroxyprop-1-en-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]dec-9-enoxy]ethoxy]hept-1-en-2-ylamino]propylamino]methyl]phenyl]-3-[[4-hydroxy-1-[3-(4-methylcyclohexa-1,5-dien-1-yl)butanoyl]piperidin-4-yl]methyl]-1-methylpyrazol-4-yl]-N'-methylmethanimidamide?

The canonical SMILES for N-[5-[4-[[3-[7-[2-[9-[2-[3-[6,7-dichloro-2-(3-hydroxyprop-1-en-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]dec-9-enoxy]ethoxy]hept-1-en-2-ylamino]propylamino]methyl]phenyl]-3-[[4-hydroxy-1-[3-(4-methylcyclohexa-1,5-dien-1-yl)butanoyl]piperidin-4-yl]methyl]-1-methylpyrazol-4-yl]-N'-methylmethanimidamide is C=C(CCCCCOCCOCCCCCCCCC(=C)NCCn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=C)CO)CC4)n1)NCCCNCc1ccc(-c2c(N/C=N/C)c(CC3(O)CCN(C(=O)CC(C)C4=CCC(C)C=C4)CC3)nn2C)cc1.

What is the InChIKey of N-[5-[4-[[3-[7-[2-[9-[2-[3-[6,7-dichloro-2-(3-hydroxyprop-1-en-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]dec-9-enoxy]ethoxy]hept-1-en-2-ylamino]propylamino]methyl]phenyl]-3-[[4-hydroxy-1-[3-(4-methylcyclohexa-1,5-dien-1-yl)butanoyl]piperidin-4-yl]methyl]-1-methylpyrazol-4-yl]-N'-methylmethanimidamide?

The InChIKey is VTJLBBAXDYMYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H102Cl2N12O5/c1-51-20-24-57(25-21-51)52(2)44-65(87)83-37-30-71(88,31-38-83)46-64-68(78-50-74-6)70(82(7)80-64)58-26-22-56(23-27-58)47-75-32-17-33-76-53(3)19-14-12-16-41-90-43-42-89-40-15-11-9-8-10-13-18-54(4)77-34-39-85-36-29-63(81-85)59-45-61(72)67(73)69-66(59)60-48-84(55(5)49-86)35-28-62(60)79-69/h20,22-27,29,36,45,50-52,75-77,79,86,88H,3-5,8-19,21,28,30-35,37-44,46-49H2,1-2,6-7H3,(H,74,78).

What are the key properties of N-[5-[4-[[3-[7-[2-[9-[2-[3-[6,7-dichloro-2-(3-hydroxyprop-1-en-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]dec-9-enoxy]ethoxy]hept-1-en-2-ylamino]propylamino]methyl]phenyl]-3-[[4-hydroxy-1-[3-(4-methylcyclohexa-1,5-dien-1-yl)butanoyl]piperidin-4-yl]methyl]-1-methylpyrazol-4-yl]-N'-methylmethanimidamide?

N-[5-[4-[[3-[7-[2-[9-[2-[3-[6,7-dichloro-2-(3-hydroxyprop-1-en-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]dec-9-enoxy]ethoxy]hept-1-en-2-ylamino]propylamino]methyl]phenyl]-3-[[4-hydroxy-1-[3-(4-methylcyclohexa-1,5-dien-1-yl)butanoyl]piperidin-4-yl]methyl]-1-methylpyrazol-4-yl]-N'-methylmethanimidamide has a molecular weight of 1274.58 g/mol, XLogP of 12.83, 40 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[[3-[7-[2-[9-[2-[3-[6,7-dichloro-2-(3-hydroxyprop-1-en-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]dec-9-enoxy]ethoxy]hept-1-en-2-ylamino]propylamino]methyl]phenyl]-3-[[4-hydroxy-1-[3-(4-methylcyclohexa-1,5-dien-1-yl)butanoyl]piperidin-4-yl]methyl]-1-methylpyrazol-4-yl]-N'-methylmethanimidamide is sourced from PubChem (CID 172579950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).