10-(2-chloro-5-pyrazol-1-ylbenzoyl)-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione

C34H41ClN6O4 — CID 162636029

IUPAC10-(2-chloro-5-pyrazol-1-ylbenzoyl)-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione
SMILESCC(C)CCN1CC(=O)NC2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)c2cc(-n3cccn3)ccc2Cl)CC1=O
InChIInChI=1S/C34H41ClN6O4/c1-24(2)14-20-39-22-30(42)38-34(15-7-10-25-9-3-4-11-28(25)34)33(45)36-16-5-6-18-40(23-31(39)43)32(44)27-21-26(12-13-29(27)35)41-19-8-17-37-41/h3-4,8-9,11-13,17,19,21,24H,5-7,10,14-16,18,20,22-23H2,1-2H3,(H,36,45)(H,38,42)
InChIKeyNGVOMGXEVYKHBY-UHFFFAOYSA-N
MW633.19 g/mol
LogP4.10
Rot. Bonds5

About 10-(2-chloro-5-pyrazol-1-ylbenzoyl)-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione

10-(2-chloro-5-pyrazol-1-ylbenzoyl)-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione (PubChem CID 162636029) has the molecular formula C34H41ClN6O4 and a molecular weight of 633.19 g/mol. Its IUPAC name is 10-(2-chloro-5-pyrazol-1-ylbenzoyl)-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione.

Molecular Properties

Compound Name10-(2-chloro-5-pyrazol-1-ylbenzoyl)-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione
PubChem CID162636029
Molecular FormulaC34H41ClN6O4
Molecular Weight633.19 g/mol
Exact Mass632.29
IUPAC Name10-(2-chloro-5-pyrazol-1-ylbenzoyl)-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione
SMILESCC(C)CCN1CC(=O)NC2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)c2cc(-n3cccn3)ccc2Cl)CC1=O
InChIInChI=1S/C34H41ClN6O4/c1-24(2)14-20-39-22-30(42)38-34(15-7-10-25-9-3-4-11-28(25)34)33(45)36-16-5-6-18-40(23-31(39)43)32(44)27-21-26(12-13-29(27)35)41-19-8-17-37-41/h3-4,8-9,11-13,17,19,21,24H,5-7,10,14-16,18,20,22-23H2,1-2H3,(H,36,45)(H,38,42)
InChIKeyNGVOMGXEVYKHBY-UHFFFAOYSA-N
XLogP4.10
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.19
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 10-(2-chloro-5-pyrazol-1-ylbenzoyl)-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2-chloro-5-pyrazol-1-ylbenzoyl)-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione?
The IUPAC name of 10-(2-chloro-5-pyrazol-1-ylbenzoyl)-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione (CID 162636029) is 10-(2-chloro-5-pyrazol-1-ylbenzoyl)-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione.
What is the SMILES notation for 10-(2-chloro-5-pyrazol-1-ylbenzoyl)-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione?
The canonical SMILES for 10-(2-chloro-5-pyrazol-1-ylbenzoyl)-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione is CC(C)CCN1CC(=O)NC2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)c2cc(-n3cccn3)ccc2Cl)CC1=O.
What is the InChIKey of 10-(2-chloro-5-pyrazol-1-ylbenzoyl)-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione?
The InChIKey is NGVOMGXEVYKHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN6O4/c1-24(2)14-20-39-22-30(42)38-34(15-7-10-25-9-3-4-11-28(25)34)33(45)36-16-5-6-18-40(23-31(39)43)32(44)27-21-26(12-13-29(27)35)41-19-8-17-37-41/h3-4,8-9,11-13,17,19,21,24H,5-7,10,14-16,18,20,22-23H2,1-2H3,(H,36,45)(H,38,42).
What are the key properties of 10-(2-chloro-5-pyrazol-1-ylbenzoyl)-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione?
10-(2-chloro-5-pyrazol-1-ylbenzoyl)-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione has a molecular weight of 633.19 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chloro-5-pyrazol-1-ylbenzoyl)-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione is sourced from PubChem (CID 162636029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).