N-[2-(cycloheptylmethylamino)ethyl]-2-(8-methoxy-4H-chromeno[3,4-d]pyrazol-1-yl)acetamide

C23H32N4O3 — CID 68543032

IUPACN-[2-(cycloheptylmethylamino)ethyl]-2-(8-methoxy-4H-chromeno[3,4-d]pyrazol-1-yl)acetamide
SMILESCOc1ccc2c(c1)-c1c(cnn1CC(=O)NCCNCC1CCCCCC1)CO2
InChIInChI=1S/C23H32N4O3/c1-29-19-8-9-21-20(12-19)23-18(16-30-21)14-26-27(23)15-22(28)25-11-10-24-13-17-6-4-2-3-5-7-17/h8-9,12,14,17,24H,2-7,10-11,13,15-16H2,1H3,(H,25,28)
InChIKeyRVAOTDGLNMRGPO-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.13
Rot. Bonds8

About N-[2-(cycloheptylmethylamino)ethyl]-2-(8-methoxy-4H-chromeno[3,4-d]pyrazol-1-yl)acetamide

N-[2-(cycloheptylmethylamino)ethyl]-2-(8-methoxy-4H-chromeno[3,4-d]pyrazol-1-yl)acetamide (PubChem CID 68543032) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[2-(cycloheptylmethylamino)ethyl]-2-(8-methoxy-4H-chromeno[3,4-d]pyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cycloheptylmethylamino)ethyl]-2-(8-methoxy-4H-chromeno[3,4-d]pyrazol-1-yl)acetamide
PubChem CID68543032
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC NameN-[2-(cycloheptylmethylamino)ethyl]-2-(8-methoxy-4H-chromeno[3,4-d]pyrazol-1-yl)acetamide
SMILESCOc1ccc2c(c1)-c1c(cnn1CC(=O)NCCNCC1CCCCCC1)CO2
InChIInChI=1S/C23H32N4O3/c1-29-19-8-9-21-20(12-19)23-18(16-30-21)14-26-27(23)15-22(28)25-11-10-24-13-17-6-4-2-3-5-7-17/h8-9,12,14,17,24H,2-7,10-11,13,15-16H2,1H3,(H,25,28)
InChIKeyRVAOTDGLNMRGPO-UHFFFAOYSA-N
XLogP3.13
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylmethylamino)ethyl]-2-(8-methoxy-4H-chromeno[3,4-d]pyrazol-1-yl)acetamide?
The IUPAC name of N-[2-(cycloheptylmethylamino)ethyl]-2-(8-methoxy-4H-chromeno[3,4-d]pyrazol-1-yl)acetamide (CID 68543032) is N-[2-(cycloheptylmethylamino)ethyl]-2-(8-methoxy-4H-chromeno[3,4-d]pyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(cycloheptylmethylamino)ethyl]-2-(8-methoxy-4H-chromeno[3,4-d]pyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-(cycloheptylmethylamino)ethyl]-2-(8-methoxy-4H-chromeno[3,4-d]pyrazol-1-yl)acetamide is COc1ccc2c(c1)-c1c(cnn1CC(=O)NCCNCC1CCCCCC1)CO2.
What is the InChIKey of N-[2-(cycloheptylmethylamino)ethyl]-2-(8-methoxy-4H-chromeno[3,4-d]pyrazol-1-yl)acetamide?
The InChIKey is RVAOTDGLNMRGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-29-19-8-9-21-20(12-19)23-18(16-30-21)14-26-27(23)15-22(28)25-11-10-24-13-17-6-4-2-3-5-7-17/h8-9,12,14,17,24H,2-7,10-11,13,15-16H2,1H3,(H,25,28).
What are the key properties of N-[2-(cycloheptylmethylamino)ethyl]-2-(8-methoxy-4H-chromeno[3,4-d]pyrazol-1-yl)acetamide?
N-[2-(cycloheptylmethylamino)ethyl]-2-(8-methoxy-4H-chromeno[3,4-d]pyrazol-1-yl)acetamide has a molecular weight of 412.53 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylmethylamino)ethyl]-2-(8-methoxy-4H-chromeno[3,4-d]pyrazol-1-yl)acetamide is sourced from PubChem (CID 68543032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).