5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

C44H36N2O4 — CID 102021514

IUPAC5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
SMILESCCCCCN1C(=O)c2cccc3c(-c4ccc5c6ccc7c8c(ccc(c9cccc4c95)c86)C(=O)N(CCCCC)C7=O)ccc(c23)C1=O
InChIInChI=1S/C44H36N2O4/c1-3-5-7-23-45-41(47)33-14-10-12-28-26(16-20-34(38(28)33)42(45)48)25-15-17-30-32-19-22-36-40-35(43(49)46(44(36)50)24-8-6-4-2)21-18-31(39(32)40)29-13-9-11-27(25)37(29)30/h9-22H,3-8,23-24H2,1-2H3
InChIKeyYRCKGANINPGIIB-UHFFFAOYSA-N
MW656.78 g/mol
LogP10.13
Rot. Bonds9

About 5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (PubChem CID 102021514) has the molecular formula C44H36N2O4 and a molecular weight of 656.78 g/mol. Its IUPAC name is 5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.

Molecular Properties

Compound Name5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
PubChem CID102021514
Molecular FormulaC44H36N2O4
Molecular Weight656.78 g/mol
Exact Mass656.27
IUPAC Name5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
SMILESCCCCCN1C(=O)c2cccc3c(-c4ccc5c6ccc7c8c(ccc(c9cccc4c95)c86)C(=O)N(CCCCC)C7=O)ccc(c23)C1=O
InChIInChI=1S/C44H36N2O4/c1-3-5-7-23-45-41(47)33-14-10-12-28-26(16-20-34(38(28)33)42(45)48)25-15-17-30-32-19-22-36-40-35(43(49)46(44(36)50)24-8-6-4-2)21-18-31(39(32)40)29-13-9-11-27(25)37(29)30/h9-22H,3-8,23-24H2,1-2H3
InChIKeyYRCKGANINPGIIB-UHFFFAOYSA-N
XLogP10.13
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
The IUPAC name of 5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (CID 102021514) is 5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.
What is the SMILES notation for 5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
The canonical SMILES for 5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is CCCCCN1C(=O)c2cccc3c(-c4ccc5c6ccc7c8c(ccc(c9cccc4c95)c86)C(=O)N(CCCCC)C7=O)ccc(c23)C1=O.
What is the InChIKey of 5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
The InChIKey is YRCKGANINPGIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N2O4/c1-3-5-7-23-45-41(47)33-14-10-12-28-26(16-20-34(38(28)33)42(45)48)25-15-17-30-32-19-22-36-40-35(43(49)46(44(36)50)24-8-6-4-2)21-18-31(39(32)40)29-13-9-11-27(25)37(29)30/h9-22H,3-8,23-24H2,1-2H3.
What are the key properties of 5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione has a molecular weight of 656.78 g/mol, XLogP of 10.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is sourced from PubChem (CID 102021514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).