[13-cyclohexyl-3-methoxy-6-[4-(morpholin-4-ylmethyl)-1-propan-2-ylpyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl]methyl formate

C37H44N4O4 — CID 91544507

IUPAC[13-cyclohexyl-3-methoxy-6-[4-(morpholin-4-ylmethyl)-1-propan-2-ylpyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl]methyl formate
SMILESCOc1ccc2c(c1)C=C(c1c(CN3CCOCC3)cnn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(COC=O)cc21
InChIInChI=1S/C37H44N4O4/c1-25(2)41-36(30(20-38-41)21-39-13-15-44-16-14-39)29-18-28-19-31(43-3)10-12-32(28)37-35(27-7-5-4-6-8-27)33-11-9-26(23-45-24-42)17-34(33)40(37)22-29/h9-12,17-20,24-25,27H,4-8,13-16,21-23H2,1-3H3
InChIKeyRZELJSMUVHNJSE-UHFFFAOYSA-N
MW608.78 g/mol
LogP7.20
Rot. Bonds9

About [13-cyclohexyl-3-methoxy-6-[4-(morpholin-4-ylmethyl)-1-propan-2-ylpyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl]methyl formate

[13-cyclohexyl-3-methoxy-6-[4-(morpholin-4-ylmethyl)-1-propan-2-ylpyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl]methyl formate (PubChem CID 91544507) has the molecular formula C37H44N4O4 and a molecular weight of 608.78 g/mol. Its IUPAC name is [13-cyclohexyl-3-methoxy-6-[4-(morpholin-4-ylmethyl)-1-propan-2-ylpyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl]methyl formate.

Molecular Properties

Compound Name[13-cyclohexyl-3-methoxy-6-[4-(morpholin-4-ylmethyl)-1-propan-2-ylpyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl]methyl formate
PubChem CID91544507
Molecular FormulaC37H44N4O4
Molecular Weight608.78 g/mol
Exact Mass608.34
IUPAC Name[13-cyclohexyl-3-methoxy-6-[4-(morpholin-4-ylmethyl)-1-propan-2-ylpyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl]methyl formate
SMILESCOc1ccc2c(c1)C=C(c1c(CN3CCOCC3)cnn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(COC=O)cc21
InChIInChI=1S/C37H44N4O4/c1-25(2)41-36(30(20-38-41)21-39-13-15-44-16-14-39)29-18-28-19-31(43-3)10-12-32(28)37-35(27-7-5-4-6-8-27)33-11-9-26(23-45-24-42)17-34(33)40(37)22-29/h9-12,17-20,24-25,27H,4-8,13-16,21-23H2,1-3H3
InChIKeyRZELJSMUVHNJSE-UHFFFAOYSA-N
XLogP7.20
TPSA70.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.78
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [13-cyclohexyl-3-methoxy-6-[4-(morpholin-4-ylmethyl)-1-propan-2-ylpyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl]methyl formate?
The IUPAC name of [13-cyclohexyl-3-methoxy-6-[4-(morpholin-4-ylmethyl)-1-propan-2-ylpyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl]methyl formate (CID 91544507) is [13-cyclohexyl-3-methoxy-6-[4-(morpholin-4-ylmethyl)-1-propan-2-ylpyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl]methyl formate.
What is the SMILES notation for [13-cyclohexyl-3-methoxy-6-[4-(morpholin-4-ylmethyl)-1-propan-2-ylpyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl]methyl formate?
The canonical SMILES for [13-cyclohexyl-3-methoxy-6-[4-(morpholin-4-ylmethyl)-1-propan-2-ylpyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl]methyl formate is COc1ccc2c(c1)C=C(c1c(CN3CCOCC3)cnn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(COC=O)cc21.
What is the InChIKey of [13-cyclohexyl-3-methoxy-6-[4-(morpholin-4-ylmethyl)-1-propan-2-ylpyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl]methyl formate?
The InChIKey is RZELJSMUVHNJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O4/c1-25(2)41-36(30(20-38-41)21-39-13-15-44-16-14-39)29-18-28-19-31(43-3)10-12-32(28)37-35(27-7-5-4-6-8-27)33-11-9-26(23-45-24-42)17-34(33)40(37)22-29/h9-12,17-20,24-25,27H,4-8,13-16,21-23H2,1-3H3.
What are the key properties of [13-cyclohexyl-3-methoxy-6-[4-(morpholin-4-ylmethyl)-1-propan-2-ylpyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl]methyl formate?
[13-cyclohexyl-3-methoxy-6-[4-(morpholin-4-ylmethyl)-1-propan-2-ylpyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl]methyl formate has a molecular weight of 608.78 g/mol, XLogP of 7.20, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [13-cyclohexyl-3-methoxy-6-[4-(morpholin-4-ylmethyl)-1-propan-2-ylpyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl]methyl formate is sourced from PubChem (CID 91544507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).