N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-8-(5-methyl-1H-indazol-4-yl)cinnolin-4-amine;1-[3-[[8-(3-hydroxynaphthalen-1-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[4-(3-hydroxynaphthalen-1-yl)-1,6-naphthyridin-8-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one

C96H86N18O5 — CID 157211102

About N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-8-(5-methyl-1H-indazol-4-yl)cinnolin-4-amine;1-[3-[[8-(3-hydroxynaphthalen-1-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[4-(3-hydroxynaphthalen-1-yl)-1,6-naphthyridin-8-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one

N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-8-(5-methyl-1H-indazol-4-yl)cinnolin-4-amine;1-[3-[[8-(3-hydroxynaphthalen-1-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[4-(3-hydroxynaphthalen-1-yl)-1,6-naphthyridin-8-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one (PubChem CID 157211102) has the molecular formula C96H86N18O5 and a molecular weight of 1571.86 g/mol. Its IUPAC name is N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-8-(5-methyl-1H-indazol-4-yl)cinnolin-4-amine;1-[3-[[8-(3-hydroxynaphthalen-1-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[4-(3-hydroxynaphthalen-1-yl)-1,6-naphthyridin-8-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-8-(5-methyl-1H-indazol-4-yl)cinnolin-4-amine;1-[3-[[8-(3-hydroxynaphthalen-1-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[4-(3-hydroxynaphthalen-1-yl)-1,6-naphthyridin-8-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 157211102
• Molecular Formula: C96H86N18O5
• Molecular Weight: 1571.86 g/mol
• Exact Mass: 1570.70
• IUPAC Name: N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-8-(5-methyl-1H-indazol-4-yl)cinnolin-4-amine;1-[3-[[8-(3-hydroxynaphthalen-1-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[4-(3-hydroxynaphthalen-1-yl)-1,6-naphthyridin-8-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=C)N1CCC(Nc2cnnc3c(-c4c(C)ccc5[nH]ncc45)cccc23)C1.C=CC(=O)N1CC(Nc2cncc3c(-c4c(C)ccc5[nH]ncc45)cccc23)C1.C=CC(=O)N1CC(Nc2cncc3c(-c4cc(O)cc5ccccc45)cccc23)C1.C=CC(=O)N1CC(Nc2cncc3c(-c4cc(O)cc5ccccc45)ccnc23)C1
• InChI: InChI=1S/C25H21N3O2.C24H24N6.C24H20N4O2.C23H21N5O/c1-2-25(30)28-14-17(15-28)27-24-13-26-12-23-20(8-5-9-21(23)24)22-11-18(29)10-16-6-3-4-7-19(16)22;1-4-16(3)30-11-10-17(14-30)27-22-13-26-29-24-18(22)6-5-7-19(24)23-15(2)8-9-21-20(23)12-25-28-21;1-2-23(30)28-13-16(14-28)27-22-12-25-11-21-19(7-8-26-24(21)22)20-10-17(29)9-15-5-3-4-6-18(15)20;1-3-22(29)28-12-15(13-28)26-21-11-24-9-18-16(21)5-4-6-17(18)23-14(2)7-8-20-19(23)10-25-27-20/h2-13,17,27,29H,1,14-15H2;4-9,12-13,17H,1,3,10-11,14H2,2H3,(H,25,28)(H,27,29);2-12,16,27,29H,1,13-14H2;3-11,15,26H,1,12-13H2,2H3,(H,25,27)
• InChIKey: ARWXKKZXSGETPO-UHFFFAOYSA-N
• XLogP: 17.10
• TPSA: 287.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1571.86
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-8-(5-methyl-1H-indazol-4-yl)cinnolin-4-amine;1-[3-[[8-(3-hydroxynaphthalen-1-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[4-(3-hydroxynaphthalen-1-yl)-1,6-naphthyridin-8-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-8-(5-methyl-1H-indazol-4-yl)cinnolin-4-amine;1-[3-[[8-(3-hydroxynaphthalen-1-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[4-(3-hydroxynaphthalen-1-yl)-1,6-naphthyridin-8-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one (CID 157211102) is N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-8-(5-methyl-1H-indazol-4-yl)cinnolin-4-amine;1-[3-[[8-(3-hydroxynaphthalen-1-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[4-(3-hydroxynaphthalen-1-yl)-1,6-naphthyridin-8-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-8-(5-methyl-1H-indazol-4-yl)cinnolin-4-amine;1-[3-[[8-(3-hydroxynaphthalen-1-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[4-(3-hydroxynaphthalen-1-yl)-1,6-naphthyridin-8-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-8-(5-methyl-1H-indazol-4-yl)cinnolin-4-amine;1-[3-[[8-(3-hydroxynaphthalen-1-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[4-(3-hydroxynaphthalen-1-yl)-1,6-naphthyridin-8-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one is C=CC(=C)N1CCC(Nc2cnnc3c(-c4c(C)ccc5[nH]ncc45)cccc23)C1.C=CC(=O)N1CC(Nc2cncc3c(-c4c(C)ccc5[nH]ncc45)cccc23)C1.C=CC(=O)N1CC(Nc2cncc3c(-c4cc(O)cc5ccccc45)cccc23)C1.C=CC(=O)N1CC(Nc2cncc3c(-c4cc(O)cc5ccccc45)ccnc23)C1.

What is the InChIKey of N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-8-(5-methyl-1H-indazol-4-yl)cinnolin-4-amine;1-[3-[[8-(3-hydroxynaphthalen-1-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[4-(3-hydroxynaphthalen-1-yl)-1,6-naphthyridin-8-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is ARWXKKZXSGETPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2.C24H24N6.C24H20N4O2.C23H21N5O/c1-2-25(30)28-14-17(15-28)27-24-13-26-12-23-20(8-5-9-21(23)24)22-11-18(29)10-16-6-3-4-7-19(16)22;1-4-16(3)30-11-10-17(14-30)27-22-13-26-29-24-18(22)6-5-7-19(24)23-15(2)8-9-21-20(23)12-25-28-21;1-2-23(30)28-13-16(14-28)27-22-12-25-11-21-19(7-8-26-24(21)22)20-10-17(29)9-15-5-3-4-6-18(15)20;1-3-22(29)28-12-15(13-28)26-21-11-24-9-18-16(21)5-4-6-17(18)23-14(2)7-8-20-19(23)10-25-27-20/h2-13,17,27,29H,1,14-15H2;4-9,12-13,17H,1,3,10-11,14H2,2H3,(H,25,28)(H,27,29);2-12,16,27,29H,1,13-14H2;3-11,15,26H,1,12-13H2,2H3,(H,25,27).

What are the key properties of N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-8-(5-methyl-1H-indazol-4-yl)cinnolin-4-amine;1-[3-[[8-(3-hydroxynaphthalen-1-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[4-(3-hydroxynaphthalen-1-yl)-1,6-naphthyridin-8-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one?

N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-8-(5-methyl-1H-indazol-4-yl)cinnolin-4-amine;1-[3-[[8-(3-hydroxynaphthalen-1-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[4-(3-hydroxynaphthalen-1-yl)-1,6-naphthyridin-8-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 1571.86 g/mol, XLogP of 17.10, 17 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-8-(5-methyl-1H-indazol-4-yl)cinnolin-4-amine;1-[3-[[8-(3-hydroxynaphthalen-1-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[4-(3-hydroxynaphthalen-1-yl)-1,6-naphthyridin-8-yl]amino]azetidin-1-yl]prop-2-en-1-one;1-[3-[[8-(5-methyl-1H-indazol-4-yl)isoquinolin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157211102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).