4-[8-[(1-buta-1,3-dien-2-ylazetidin-3-yl)amino]quinolin-4-yl]naphthalen-2-ol;2-[2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)indol-1-yl]acetamide;4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)quinoline-7-carboxamide;1-[3-[4-[(5-methyl-1H-indazol-4-yl)amino]quinazolin-7-yl]azetidin-1-yl]prop-2-en-1-one — IUPAC name, SMILES, InChIKey & properties

Name: 4-[8-[(1-buta-1,3-dien-2-ylazetidin-3-yl)amino]quinolin-4-yl]naphthalen-2-ol;2-[2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)indol-1-yl]acetamide;4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)quinoline-7-carboxamide;1-[3-[4-[(5-methyl-1H-indazol-4-yl)amino]quinazolin-7-yl]azetidin-1-yl]prop-2-en-1-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[8-[(1-buta-1,3-dien-2-ylazetidin-3-yl)amino]quinolin-4-yl]naphthalen-2-ol;2-[2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)indol-1-yl]acetamide;4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)quinoline-7-carboxamide;1-[3-[4-[(5-methyl-1H-indazol-4-yl)amino]quinazolin-7-yl]azetidin-1-yl]prop-2-en-1-one

4-[8-[(1-buta-1,3-dien-2-ylazetidin-3-yl)amino]quinolin-4-yl]naphthalen-2-ol;2-[2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)indol-1-yl]acetamide;4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)quinoline-7-carboxamide;1-[3-[4-[(5-methyl-1H-indazol-4-yl)amino]quinazolin-7-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 158626755) has the molecular formula C100H87N15O8 and a molecular weight of 1626.89 g/mol. Its IUPAC name is 4-[8-[(1-buta-1,3-dien-2-ylazetidin-3-yl)amino]quinolin-4-yl]naphthalen-2-ol;2-[2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)indol-1-yl]acetamide;4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)quinoline-7-carboxamide;1-[3-[4-[(5-methyl-1H-indazol-4-yl)amino]quinazolin-7-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name	4-[8-[(1-buta-1,3-dien-2-ylazetidin-3-yl)amino]quinolin-4-yl]naphthalen-2-ol;2-[2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)indol-1-yl]acetamide;4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)quinoline-7-carboxamide;1-[3-[4-[(5-methyl-1H-indazol-4-yl)amino]quinazolin-7-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID	158626755
Molecular Formula	C100H87N15O8
Molecular Weight	1626.89 g/mol
Exact Mass	1625.69
IUPAC Name	4-[8-[(1-buta-1,3-dien-2-ylazetidin-3-yl)amino]quinolin-4-yl]naphthalen-2-ol;2-[2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)indol-1-yl]acetamide;4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)quinoline-7-carboxamide;1-[3-[4-[(5-methyl-1H-indazol-4-yl)amino]quinazolin-7-yl]azetidin-1-yl]prop-2-en-1-one
SMILES	C=CC(=C)N1CC(Nc2cccc3c(-c4cc(O)cc5ccccc45)ccnc23)C1.C=CC(=O)N1CC(NC(=O)c2ccc3c(-c4cc(O)cc5ccccc45)ccnc3c2)C1.C=CC(=O)N1CC(c2ccc3c(Nc4c(C)ccc5[nH]ncc45)ncnc3c2)C1.C=CC(=O)N1CC(c2ccc3c(c2)cc(-c2cc(O)cc4ccccc24)n3CC(N)=O)C1
InChI	InChI=1S/C26H23N3O3.C26H21N3O3.C26H23N3O.C22H20N6O/c1-2-26(32)28-13-19(14-28)16-7-8-23-18(9-16)11-24(29(23)15-25(27)31)22-12-20(30)10-17-5-3-4-6-21(17)22;1-2-25(31)29-14-18(15-29)28-26(32)17-7-8-22-21(9-10-27-24(22)12-17)23-13-19(30)11-16-5-3-4-6-20(16)23;1-3-17(2)29-15-19(16-29)28-25-10-6-9-23-22(11-12-27-26(23)25)24-14-20(30)13-18-7-4-5-8-21(18)24;1-3-20(29)28-10-15(11-28)14-5-6-16-19(8-14)23-12-24-22(16)26-21-13(2)4-7-18-17(21)9-25-27-18/h2-12,19,30H,1,13-15H2,(H2,27,31);2-13,18,30H,1,14-15H2,(H,28,32);3-14,19,28,30H,1-2,15-16H2;3-9,12,15H,1,10-11H2,2H3,(H,25,27)(H,23,24,26)
InChIKey	HYRMSAZTGOORPK-UHFFFAOYSA-N
XLogP	16.88
TPSA	306.28 Å²
H-Bond Donors	8
H-Bond Acceptors	17
Rotatable Bonds	18
Heavy Atoms	123
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1626.89
LogP ≤ 5	16.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Analyze 4-[8-[(1-buta-1,3-dien-2-ylazetidin-3-yl)amino]quinolin-4-yl]naphthalen-2-ol;2-[2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)indol-1-yl]acetamide;4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)quinoline-7-carboxamide;1-[3-[4-[(5-methyl-1H-indazol-4-yl)amino]quinazolin-7-yl]azetidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(1-buta-1,3-dien-2-ylazetidin-3-yl)amino]quinolin-4-yl]naphthalen-2-ol;2-[2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)indol-1-yl]acetamide;4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)quinoline-7-carboxamide;1-[3-[4-[(5-methyl-1H-indazol-4-yl)amino]quinazolin-7-yl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 4-[8-[(1-buta-1,3-dien-2-ylazetidin-3-yl)amino]quinolin-4-yl]naphthalen-2-ol;2-[2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)indol-1-yl]acetamide;4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)quinoline-7-carboxamide;1-[3-[4-[(5-methyl-1H-indazol-4-yl)amino]quinazolin-7-yl]azetidin-1-yl]prop-2-en-1-one (CID 158626755) is 4-[8-[(1-buta-1,3-dien-2-ylazetidin-3-yl)amino]quinolin-4-yl]naphthalen-2-ol;2-[2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)indol-1-yl]acetamide;4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)quinoline-7-carboxamide;1-[3-[4-[(5-methyl-1H-indazol-4-yl)amino]quinazolin-7-yl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 4-[8-[(1-buta-1,3-dien-2-ylazetidin-3-yl)amino]quinolin-4-yl]naphthalen-2-ol;2-[2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)indol-1-yl]acetamide;4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)quinoline-7-carboxamide;1-[3-[4-[(5-methyl-1H-indazol-4-yl)amino]quinazolin-7-yl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 4-[8-[(1-buta-1,3-dien-2-ylazetidin-3-yl)amino]quinolin-4-yl]naphthalen-2-ol;2-[2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)indol-1-yl]acetamide;4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)quinoline-7-carboxamide;1-[3-[4-[(5-methyl-1H-indazol-4-yl)amino]quinazolin-7-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=C)N1CC(Nc2cccc3c(-c4cc(O)cc5ccccc45)ccnc23)C1.C=CC(=O)N1CC(NC(=O)c2ccc3c(-c4cc(O)cc5ccccc45)ccnc3c2)C1.C=CC(=O)N1CC(c2ccc3c(Nc4c(C)ccc5[nH]ncc45)ncnc3c2)C1.C=CC(=O)N1CC(c2ccc3c(c2)cc(-c2cc(O)cc4ccccc24)n3CC(N)=O)C1.

What is the InChIKey of 4-[8-[(1-buta-1,3-dien-2-ylazetidin-3-yl)amino]quinolin-4-yl]naphthalen-2-ol;2-[2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)indol-1-yl]acetamide;4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)quinoline-7-carboxamide;1-[3-[4-[(5-methyl-1H-indazol-4-yl)amino]quinazolin-7-yl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is HYRMSAZTGOORPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3.C26H21N3O3.C26H23N3O.C22H20N6O/c1-2-26(32)28-13-19(14-28)16-7-8-23-18(9-16)11-24(29(23)15-25(27)31)22-12-20(30)10-17-5-3-4-6-21(17)22;1-2-25(31)29-14-18(15-29)28-26(32)17-7-8-22-21(9-10-27-24(22)12-17)23-13-19(30)11-16-5-3-4-6-20(16)23;1-3-17(2)29-15-19(16-29)28-25-10-6-9-23-22(11-12-27-26(23)25)24-14-20(30)13-18-7-4-5-8-21(18)24;1-3-20(29)28-10-15(11-28)14-5-6-16-19(8-14)23-12-24-22(16)26-21-13(2)4-7-18-17(21)9-25-27-18/h2-12,19,30H,1,13-15H2,(H2,27,31);2-13,18,30H,1,14-15H2,(H,28,32);3-14,19,28,30H,1-2,15-16H2;3-9,12,15H,1,10-11H2,2H3,(H,25,27)(H,23,24,26).

What are the key properties of 4-[8-[(1-buta-1,3-dien-2-ylazetidin-3-yl)amino]quinolin-4-yl]naphthalen-2-ol;2-[2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)indol-1-yl]acetamide;4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)quinoline-7-carboxamide;1-[3-[4-[(5-methyl-1H-indazol-4-yl)amino]quinazolin-7-yl]azetidin-1-yl]prop-2-en-1-one?

Where does this data come from?

All data for 4-[8-[(1-buta-1,3-dien-2-ylazetidin-3-yl)amino]quinolin-4-yl]naphthalen-2-ol;2-[2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)indol-1-yl]acetamide;4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)quinoline-7-carboxamide;1-[3-[4-[(5-methyl-1H-indazol-4-yl)amino]quinazolin-7-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158626755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).