4-[13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C53H49N5O6 — CID 68538995

IUPAC4-[13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCCn1ncc(C(=O)N2CCOCC2)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)c4cccc5c4C=CCn4c-5cc5ccc(C(=O)O)cc54)cc3n2C1
InChIInChI=1S/C53H49N5O6/c1-3-58-49(44(30-54-58)52(60)55-21-23-64-24-22-55)37-25-36-26-38(63-2)17-19-39(36)50-48(32-9-5-4-6-10-32)43-18-16-34(28-47(43)57(50)31-37)51(59)42-12-7-11-41-40(42)13-8-20-56-45-29-35(53(61)62)15-14-33(45)27-46(41)56/h7-8,11-19,25-30,32H,3-6,9-10,20-24,31H2,1-2H3,(H,61,62)
InChIKeyIOARMZZPTSIUAW-UHFFFAOYSA-N
MW852.00 g/mol
LogP10.19
Rot. Bonds8

About 4-[13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

4-[13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 68538995) has the molecular formula C53H49N5O6 and a molecular weight of 852.00 g/mol. Its IUPAC name is 4-[13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name4-[13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID68538995
Molecular FormulaC53H49N5O6
Molecular Weight852.00 g/mol
Exact Mass851.37
IUPAC Name4-[13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCCn1ncc(C(=O)N2CCOCC2)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)c4cccc5c4C=CCn4c-5cc5ccc(C(=O)O)cc54)cc3n2C1
InChIInChI=1S/C53H49N5O6/c1-3-58-49(44(30-54-58)52(60)55-21-23-64-24-22-55)37-25-36-26-38(63-2)17-19-39(36)50-48(32-9-5-4-6-10-32)43-18-16-34(28-47(43)57(50)31-37)51(59)42-12-7-11-41-40(42)13-8-20-56-45-29-35(53(61)62)15-14-33(45)27-46(41)56/h7-8,11-19,25-30,32H,3-6,9-10,20-24,31H2,1-2H3,(H,61,62)
InChIKeyIOARMZZPTSIUAW-UHFFFAOYSA-N
XLogP10.19
TPSA120.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.00
LogP ≤ 510.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 4-[13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 68538995) is 4-[13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 4-[13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 4-[13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is CCn1ncc(C(=O)N2CCOCC2)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)c4cccc5c4C=CCn4c-5cc5ccc(C(=O)O)cc54)cc3n2C1.
What is the InChIKey of 4-[13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is IOARMZZPTSIUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49N5O6/c1-3-58-49(44(30-54-58)52(60)55-21-23-64-24-22-55)37-25-36-26-38(63-2)17-19-39(36)50-48(32-9-5-4-6-10-32)43-18-16-34(28-47(43)57(50)31-37)51(59)42-12-7-11-41-40(42)13-8-20-56-45-29-35(53(61)62)15-14-33(45)27-46(41)56/h7-8,11-19,25-30,32H,3-6,9-10,20-24,31H2,1-2H3,(H,61,62).
What are the key properties of 4-[13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
4-[13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 852.00 g/mol, XLogP of 10.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 68538995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).