N-[10,13-dimethyl-14-(3-pyrrolidin-1-ylpropanoyl)-2,10,13,14-tetrazatetracyclo[13.3.1.03,8.09,18]nonadeca-1,3(8),4,6,9(18),15(19),16-heptaen-5-yl]-3-pyrrolidin-1-ylpropanamide

C31H41N7O2 — CID 21074095

IUPACN-[10,13-dimethyl-14-(3-pyrrolidin-1-ylpropanoyl)-2,10,13,14-tetrazatetracyclo[13.3.1.03,8.09,18]nonadeca-1,3(8),4,6,9(18),15(19),16-heptaen-5-yl]-3-pyrrolidin-1-ylpropanamide
SMILESCN1CCN(C)N(C(=O)CCN2CCCC2)c2ccc3c1c1ccc(NC(=O)CCN4CCCC4)cc1nc3c2
InChIInChI=1S/C31H41N7O2/c1-34-19-20-35(2)38(30(40)12-18-37-15-5-6-16-37)24-8-10-26-28(22-24)33-27-21-23(7-9-25(27)31(26)34)32-29(39)11-17-36-13-3-4-14-36/h7-10,21-22H,3-6,11-20H2,1-2H3,(H,32,39)
InChIKeyNDQJYAGLAWUHCQ-UHFFFAOYSA-N
MW543.72 g/mol
LogP3.93
Rot. Bonds7

About N-[10,13-dimethyl-14-(3-pyrrolidin-1-ylpropanoyl)-2,10,13,14-tetrazatetracyclo[13.3.1.03,8.09,18]nonadeca-1,3(8),4,6,9(18),15(19),16-heptaen-5-yl]-3-pyrrolidin-1-ylpropanamide

N-[10,13-dimethyl-14-(3-pyrrolidin-1-ylpropanoyl)-2,10,13,14-tetrazatetracyclo[13.3.1.03,8.09,18]nonadeca-1,3(8),4,6,9(18),15(19),16-heptaen-5-yl]-3-pyrrolidin-1-ylpropanamide (PubChem CID 21074095) has the molecular formula C31H41N7O2 and a molecular weight of 543.72 g/mol. Its IUPAC name is N-[10,13-dimethyl-14-(3-pyrrolidin-1-ylpropanoyl)-2,10,13,14-tetrazatetracyclo[13.3.1.03,8.09,18]nonadeca-1,3(8),4,6,9(18),15(19),16-heptaen-5-yl]-3-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[10,13-dimethyl-14-(3-pyrrolidin-1-ylpropanoyl)-2,10,13,14-tetrazatetracyclo[13.3.1.03,8.09,18]nonadeca-1,3(8),4,6,9(18),15(19),16-heptaen-5-yl]-3-pyrrolidin-1-ylpropanamide
PubChem CID21074095
Molecular FormulaC31H41N7O2
Molecular Weight543.72 g/mol
Exact Mass543.33
IUPAC NameN-[10,13-dimethyl-14-(3-pyrrolidin-1-ylpropanoyl)-2,10,13,14-tetrazatetracyclo[13.3.1.03,8.09,18]nonadeca-1,3(8),4,6,9(18),15(19),16-heptaen-5-yl]-3-pyrrolidin-1-ylpropanamide
SMILESCN1CCN(C)N(C(=O)CCN2CCCC2)c2ccc3c1c1ccc(NC(=O)CCN4CCCC4)cc1nc3c2
InChIInChI=1S/C31H41N7O2/c1-34-19-20-35(2)38(30(40)12-18-37-15-5-6-16-37)24-8-10-26-28(22-24)33-27-21-23(7-9-25(27)31(26)34)32-29(39)11-17-36-13-3-4-14-36/h7-10,21-22H,3-6,11-20H2,1-2H3,(H,32,39)
InChIKeyNDQJYAGLAWUHCQ-UHFFFAOYSA-N
XLogP3.93
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.72
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-[10,13-dimethyl-14-(3-pyrrolidin-1-ylpropanoyl)-2,10,13,14-tetrazatetracyclo[13.3.1.03,8.09,18]nonadeca-1,3(8),4,6,9(18),15(19),16-heptaen-5-yl]-3-pyrrolidin-1-ylpropanamide with MolForge

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Related Compounds

N-[9-methyl-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
CID 59868948
N-[9-(cycloheptylamino)-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
CID 10120705
N-[9-(4-bromoanilino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
CID 163184703
N-[1-methyl-2-(2-piperidin-1-ylethyl)benzimidazol-5-yl]butanamide
CID 4889006
N-(3,4-dimethylphenyl)-3-piperidin-1-ylpropanamide
CID 771569
N'-[4-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]hexanediamide
CID 10350345
N-[6-[3-[butyl(methyl)amino]propanoylamino]-9-[2-(dimethylamino)ethylamino]acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
CID 142109476
3-(4-methylpiperidin-1-yl)-N-[6-[3-(4-methylpiperidin-1-yl)propanoylamino]acridin-3-yl]propanamide
CID 24963056
2-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoic acid;tris(2,2,2-trifluoroacetic acid)
CID 25198829
N-[9-(3-aminoanilino)-7-(3-pyrrolidin-1-ylpropanoylamino)acridin-2-yl]-3-pyrrolidin-1-ylpropanamide
CID 10120542
N-(3-bromo-4-methylphenyl)-3-piperidin-1-ylpropanamide
CID 778184
N-(3,4-dimethylphenyl)-3-piperidin-1-ylpropanamide;oxalic acid
CID 171154670

Frequently Asked Questions

What is the IUPAC name of N-[10,13-dimethyl-14-(3-pyrrolidin-1-ylpropanoyl)-2,10,13,14-tetrazatetracyclo[13.3.1.03,8.09,18]nonadeca-1,3(8),4,6,9(18),15(19),16-heptaen-5-yl]-3-pyrrolidin-1-ylpropanamide?
The IUPAC name of N-[10,13-dimethyl-14-(3-pyrrolidin-1-ylpropanoyl)-2,10,13,14-tetrazatetracyclo[13.3.1.03,8.09,18]nonadeca-1,3(8),4,6,9(18),15(19),16-heptaen-5-yl]-3-pyrrolidin-1-ylpropanamide (CID 21074095) is N-[10,13-dimethyl-14-(3-pyrrolidin-1-ylpropanoyl)-2,10,13,14-tetrazatetracyclo[13.3.1.03,8.09,18]nonadeca-1,3(8),4,6,9(18),15(19),16-heptaen-5-yl]-3-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for N-[10,13-dimethyl-14-(3-pyrrolidin-1-ylpropanoyl)-2,10,13,14-tetrazatetracyclo[13.3.1.03,8.09,18]nonadeca-1,3(8),4,6,9(18),15(19),16-heptaen-5-yl]-3-pyrrolidin-1-ylpropanamide?
The canonical SMILES for N-[10,13-dimethyl-14-(3-pyrrolidin-1-ylpropanoyl)-2,10,13,14-tetrazatetracyclo[13.3.1.03,8.09,18]nonadeca-1,3(8),4,6,9(18),15(19),16-heptaen-5-yl]-3-pyrrolidin-1-ylpropanamide is CN1CCN(C)N(C(=O)CCN2CCCC2)c2ccc3c1c1ccc(NC(=O)CCN4CCCC4)cc1nc3c2.
What is the InChIKey of N-[10,13-dimethyl-14-(3-pyrrolidin-1-ylpropanoyl)-2,10,13,14-tetrazatetracyclo[13.3.1.03,8.09,18]nonadeca-1,3(8),4,6,9(18),15(19),16-heptaen-5-yl]-3-pyrrolidin-1-ylpropanamide?
The InChIKey is NDQJYAGLAWUHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O2/c1-34-19-20-35(2)38(30(40)12-18-37-15-5-6-16-37)24-8-10-26-28(22-24)33-27-21-23(7-9-25(27)31(26)34)32-29(39)11-17-36-13-3-4-14-36/h7-10,21-22H,3-6,11-20H2,1-2H3,(H,32,39).
What are the key properties of N-[10,13-dimethyl-14-(3-pyrrolidin-1-ylpropanoyl)-2,10,13,14-tetrazatetracyclo[13.3.1.03,8.09,18]nonadeca-1,3(8),4,6,9(18),15(19),16-heptaen-5-yl]-3-pyrrolidin-1-ylpropanamide?
N-[10,13-dimethyl-14-(3-pyrrolidin-1-ylpropanoyl)-2,10,13,14-tetrazatetracyclo[13.3.1.03,8.09,18]nonadeca-1,3(8),4,6,9(18),15(19),16-heptaen-5-yl]-3-pyrrolidin-1-ylpropanamide has a molecular weight of 543.72 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[10,13-dimethyl-14-(3-pyrrolidin-1-ylpropanoyl)-2,10,13,14-tetrazatetracyclo[13.3.1.03,8.09,18]nonadeca-1,3(8),4,6,9(18),15(19),16-heptaen-5-yl]-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 21074095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).