1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

C37H44N4O5 — CID 162824099

IUPAC1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
SMILESCCCCCC(O)CC(=O)CCc1ccc(O)c(OC2CC#CC(O)c3ccc4c(c3Cc3c[nH]c5cn2cc35)CCNC4N)c1
InChIInChI=1S/C37H44N4O5/c1-2-3-4-6-25(42)19-26(43)11-9-23-10-14-34(45)35(17-23)46-36-8-5-7-33(44)28-12-13-29-27(15-16-39-37(29)38)30(28)18-24-20-40-32-22-41(36)21-31(24)32/h10,12-14,17,20-22,25,33,36-37,39-40,42,44-45H,2-4,6,8-9,11,15-16,18-19,38H2,1H3
InChIKeyNWKQCGHIBOCWTQ-UHFFFAOYSA-N
MW624.78 g/mol
LogP5.22
Rot. Bonds11

About 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (PubChem CID 162824099) has the molecular formula C37H44N4O5 and a molecular weight of 624.78 g/mol. Its IUPAC name is 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.

Molecular Properties

Compound Name1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
PubChem CID162824099
Molecular FormulaC37H44N4O5
Molecular Weight624.78 g/mol
Exact Mass624.33
IUPAC Name1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
SMILESCCCCCC(O)CC(=O)CCc1ccc(O)c(OC2CC#CC(O)c3ccc4c(c3Cc3c[nH]c5cn2cc35)CCNC4N)c1
InChIInChI=1S/C37H44N4O5/c1-2-3-4-6-25(42)19-26(43)11-9-23-10-14-34(45)35(17-23)46-36-8-5-7-33(44)28-12-13-29-27(15-16-39-37(29)38)30(28)18-24-20-40-32-22-41(36)21-31(24)32/h10,12-14,17,20-22,25,33,36-37,39-40,42,44-45H,2-4,6,8-9,11,15-16,18-19,38H2,1H3
InChIKeyNWKQCGHIBOCWTQ-UHFFFAOYSA-N
XLogP5.22
TPSA145.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 55.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one with MolForge

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Related Compounds

1-(4-Amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl)-4-[hydroxy-(6-hydroxy-4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one
CID 162824028
(4S)-1-[(1S,4S,9R,12R,24R,32R)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-hydroxy-[(1S,4R,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one
CID 162824029
(5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 162824100
5-(29-Amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-1-hydroxy-1-(4-methylcyclohex-2-en-1-yl)pentan-3-one
CID 162824375
(1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4R)-4-methylcyclohex-2-en-1-yl]pentan-3-one
CID 162824376
1-[21-[Amino-(2-phenylethylamino)methyl]-7,17-dihydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one
CID 162824398
(5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-7,17-dihydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one
CID 162824399
1-[3-[[8-(Diaminomethyl)-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 162824543
(5R,7S)-1-[3-[[(12S,16S)-8-(diaminomethyl)-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 162824544
1-[3-[(11-Amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one
CID 162825101
(4R,5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one
CID 162825102
CID 162825577
CID 162825577

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The IUPAC name of 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (CID 162824099) is 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.
What is the SMILES notation for 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The canonical SMILES for 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is CCCCCC(O)CC(=O)CCc1ccc(O)c(OC2CC#CC(O)c3ccc4c(c3Cc3c[nH]c5cn2cc35)CCNC4N)c1.
What is the InChIKey of 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The InChIKey is NWKQCGHIBOCWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O5/c1-2-3-4-6-25(42)19-26(43)11-9-23-10-14-34(45)35(17-23)46-36-8-5-7-33(44)28-12-13-29-27(15-16-39-37(29)38)30(28)18-24-20-40-32-22-41(36)21-31(24)32/h10,12-14,17,20-22,25,33,36-37,39-40,42,44-45H,2-4,6,8-9,11,15-16,18-19,38H2,1H3.
What are the key properties of 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one has a molecular weight of 624.78 g/mol, XLogP of 5.22, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is sourced from PubChem (CID 162824099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).