6-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-oxohexoxy)phenoxy]hexan-3-one

C38H37NO4 — CID 164835904

IUPAC6-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-oxohexoxy)phenoxy]hexan-3-one
SMILESCCC(=O)CCCOc1cc(OCCCC(=O)CC)cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1
InChIInChI=1S/C38H37NO4/c1-3-29(40)13-9-21-42-31-23-28(24-32(25-31)43-22-10-14-30(41)4-2)39-35-19-17-26-11-5-7-15-33(26)37(35)38-34-16-8-6-12-27(34)18-20-36(38)39/h5-8,11-12,15-20,23-25H,3-4,9-10,13-14,21-22H2,1-2H3
InChIKeyNDAWBAMAFYEPGO-UHFFFAOYSA-N
MW571.72 g/mol
LogP9.37
Rot. Bonds13

About 6-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-oxohexoxy)phenoxy]hexan-3-one

6-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-oxohexoxy)phenoxy]hexan-3-one (PubChem CID 164835904) has the molecular formula C38H37NO4 and a molecular weight of 571.72 g/mol. Its IUPAC name is 6-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-oxohexoxy)phenoxy]hexan-3-one.

Molecular Properties

Compound Name6-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-oxohexoxy)phenoxy]hexan-3-one
PubChem CID164835904
Molecular FormulaC38H37NO4
Molecular Weight571.72 g/mol
Exact Mass571.27
IUPAC Name6-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-oxohexoxy)phenoxy]hexan-3-one
SMILESCCC(=O)CCCOc1cc(OCCCC(=O)CC)cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1
InChIInChI=1S/C38H37NO4/c1-3-29(40)13-9-21-42-31-23-28(24-32(25-31)43-22-10-14-30(41)4-2)39-35-19-17-26-11-5-7-15-33(26)37(35)38-34-16-8-6-12-27(34)18-20-36(38)39/h5-8,11-12,15-20,23-25H,3-4,9-10,13-14,21-22H2,1-2H3
InChIKeyNDAWBAMAFYEPGO-UHFFFAOYSA-N
XLogP9.37
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-oxohexoxy)phenoxy]hexan-3-one with MolForge

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Related Compounds

4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate;2-[3-benzo[c]carbazol-7-yl-5-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate
CID 167551576
2-[3-benzo[c]carbazol-7-yl-5-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate
CID 163994910
12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 59103404
5-benzo[c]carbazol-7-ylbenzene-1,3-diol
CID 164835898
9-[3,5-bis(6-bromohexoxy)phenyl]carbazole
CID 156781144
6-(3-fluoro-4-methylphenoxy)hexan-3-one
CID 107169821
6-(4-methylsulfonylphenoxy)hexan-3-one
CID 106801965
12-[6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-9-[4-[4,6-bis[4-[3,6-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)carbazol-9-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 132605987
4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-diphenylaniline;ethane
CID 144741395
(7-phenylbenzo[c]carbazol-10-yl) trifluoromethanesulfonate
CID 121357430
[3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate
CID 54280574
7-(4-carbazol-9-ylphenyl)benzo[c]carbazole
CID 70836917

Frequently Asked Questions

What is the IUPAC name of 6-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-oxohexoxy)phenoxy]hexan-3-one?
The IUPAC name of 6-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-oxohexoxy)phenoxy]hexan-3-one (CID 164835904) is 6-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-oxohexoxy)phenoxy]hexan-3-one.
What is the SMILES notation for 6-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-oxohexoxy)phenoxy]hexan-3-one?
The canonical SMILES for 6-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-oxohexoxy)phenoxy]hexan-3-one is CCC(=O)CCCOc1cc(OCCCC(=O)CC)cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1.
What is the InChIKey of 6-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-oxohexoxy)phenoxy]hexan-3-one?
The InChIKey is NDAWBAMAFYEPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37NO4/c1-3-29(40)13-9-21-42-31-23-28(24-32(25-31)43-22-10-14-30(41)4-2)39-35-19-17-26-11-5-7-15-33(26)37(35)38-34-16-8-6-12-27(34)18-20-36(38)39/h5-8,11-12,15-20,23-25H,3-4,9-10,13-14,21-22H2,1-2H3.
What are the key properties of 6-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-oxohexoxy)phenoxy]hexan-3-one?
6-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-oxohexoxy)phenoxy]hexan-3-one has a molecular weight of 571.72 g/mol, XLogP of 9.37, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-oxohexoxy)phenoxy]hexan-3-one is sourced from PubChem (CID 164835904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).