16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(3-methyl-5-phenylpentyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one

C53H59N3O5 — CID 162791808

IUPAC16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(3-methyl-5-phenylpentyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one
SMILESCC(CCc1ccccc1)CCC1(C=CC(=O)CCc2ccc(O)c(OCCc3ccc(O)c(C4CC(=O)c5cc[nH]c5CC#Cc5cc(C(N)N)ccc54)c3)c2)CCCC1
InChIInChI=1S/C53H59N3O5/c1-36(12-13-37-8-3-2-4-9-37)22-28-53(26-5-6-27-53)29-23-42(57)18-14-38-16-21-49(59)51(33-38)61-31-25-39-15-20-48(58)46(32-39)45-35-50(60)44-24-30-56-47(44)11-7-10-40-34-41(52(54)55)17-19-43(40)45/h2-4,8-9,15-17,19-21,23-24,29-30,32-34,36,45,52,56,58-59H,5-6,11-14,18,22,25-28,31,35,54-55H2,1H3
InChIKeyPUIGBOHAILEBCJ-UHFFFAOYSA-N
MW818.07 g/mol
LogP9.94
Rot. Bonds17

About 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(3-methyl-5-phenylpentyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one

16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(3-methyl-5-phenylpentyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one (PubChem CID 162791808) has the molecular formula C53H59N3O5 and a molecular weight of 818.07 g/mol. Its IUPAC name is 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(3-methyl-5-phenylpentyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one.

Molecular Properties

Compound Name16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(3-methyl-5-phenylpentyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one
PubChem CID162791808
Molecular FormulaC53H59N3O5
Molecular Weight818.07 g/mol
Exact Mass817.45
IUPAC Name16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(3-methyl-5-phenylpentyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one
SMILESCC(CCc1ccccc1)CCC1(C=CC(=O)CCc2ccc(O)c(OCCc3ccc(O)c(C4CC(=O)c5cc[nH]c5CC#Cc5cc(C(N)N)ccc54)c3)c2)CCCC1
InChIInChI=1S/C53H59N3O5/c1-36(12-13-37-8-3-2-4-9-37)22-28-53(26-5-6-27-53)29-23-42(57)18-14-38-16-21-49(59)51(33-38)61-31-25-39-15-20-48(58)46(32-39)45-35-50(60)44-24-30-56-47(44)11-7-10-40-34-41(52(54)55)17-19-43(40)45/h2-4,8-9,15-17,19-21,23-24,29-30,32-34,36,45,52,56,58-59H,5-6,11-14,18,22,25-28,31,35,54-55H2,1H3
InChIKeyPUIGBOHAILEBCJ-UHFFFAOYSA-N
XLogP9.94
TPSA151.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.07
LogP ≤ 59.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(3-methyl-5-phenylpentyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one?
The IUPAC name of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(3-methyl-5-phenylpentyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one (CID 162791808) is 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(3-methyl-5-phenylpentyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one.
What is the SMILES notation for 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(3-methyl-5-phenylpentyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one?
The canonical SMILES for 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(3-methyl-5-phenylpentyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one is CC(CCc1ccccc1)CCC1(C=CC(=O)CCc2ccc(O)c(OCCc3ccc(O)c(C4CC(=O)c5cc[nH]c5CC#Cc5cc(C(N)N)ccc54)c3)c2)CCCC1.
What is the InChIKey of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(3-methyl-5-phenylpentyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one?
The InChIKey is PUIGBOHAILEBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59N3O5/c1-36(12-13-37-8-3-2-4-9-37)22-28-53(26-5-6-27-53)29-23-42(57)18-14-38-16-21-49(59)51(33-38)61-31-25-39-15-20-48(58)46(32-39)45-35-50(60)44-24-30-56-47(44)11-7-10-40-34-41(52(54)55)17-19-43(40)45/h2-4,8-9,15-17,19-21,23-24,29-30,32-34,36,45,52,56,58-59H,5-6,11-14,18,22,25-28,31,35,54-55H2,1H3.
What are the key properties of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(3-methyl-5-phenylpentyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one?
16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(3-methyl-5-phenylpentyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one has a molecular weight of 818.07 g/mol, XLogP of 9.94, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[5-[1-(3-methyl-5-phenylpentyl)cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one is sourced from PubChem (CID 162791808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).