N-[4-(dimethylamino)phenyl]-1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)pyrrolidine-2-carboxamide

C29H32N4O4 — CID 122233950

IUPACN-[4-(dimethylamino)phenyl]-1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)pyrrolidine-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)C2CCCN2C(=O)c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)cc1
InChIInChI=1S/C29H32N4O4/c1-31(2)21-11-9-20(10-12-21)30-27(34)24-8-5-15-33(24)28(35)23-17-19-16-18-6-3-13-32-14-4-7-22(25(18)32)26(19)37-29(23)36/h9-12,16-17,24H,3-8,13-15H2,1-2H3,(H,30,34)
InChIKeyHHIRCALPSMBJKX-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.80
Rot. Bonds4

About N-[4-(dimethylamino)phenyl]-1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)pyrrolidine-2-carboxamide

N-[4-(dimethylamino)phenyl]-1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 122233950) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)pyrrolidine-2-carboxamide
PubChem CID122233950
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC NameN-[4-(dimethylamino)phenyl]-1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)pyrrolidine-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)C2CCCN2C(=O)c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)cc1
InChIInChI=1S/C29H32N4O4/c1-31(2)21-11-9-20(10-12-21)30-27(34)24-8-5-15-33(24)28(35)23-17-19-16-18-6-3-13-32-14-4-7-22(25(18)32)26(19)37-29(23)36/h9-12,16-17,24H,3-8,13-15H2,1-2H3,(H,30,34)
InChIKeyHHIRCALPSMBJKX-UHFFFAOYSA-N
XLogP3.80
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze N-[4-(dimethylamino)phenyl]-1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

5-[2-(2,2-dimethylpropanoyl)pyrrolidine-1-carbonyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 122233952
5-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 15702303
N-(3,4-dimethylphenyl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 2135724
(2S)-N-[4-(dimethylamino)phenyl]oxolane-2-carboxamide
CID 40572409
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 57336670
N-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide
CID 55965328
5-[(2-hydroxyphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 72545406
(2R)-1-(3,5-dichlorobenzoyl)-N-[5-(dimethylamino)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 52532720
N-(2,3-dihydro-1H-inden-5-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42908057
N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 4160449
N-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343971

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)pyrrolidine-2-carboxamide (CID 122233950) is N-[4-(dimethylamino)phenyl]-1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)pyrrolidine-2-carboxamide is CN(C)c1ccc(NC(=O)C2CCCN2C(=O)c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is HHIRCALPSMBJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-31(2)21-11-9-20(10-12-21)30-27(34)24-8-5-15-33(24)28(35)23-17-19-16-18-6-3-13-32-14-4-7-22(25(18)32)26(19)37-29(23)36/h9-12,16-17,24H,3-8,13-15H2,1-2H3,(H,30,34).
What are the key properties of N-[4-(dimethylamino)phenyl]-1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)pyrrolidine-2-carboxamide?
N-[4-(dimethylamino)phenyl]-1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 122233950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).