N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-1-prop-2-ynoylazetidine-3-carboxamide

C30H30N6O3 — CID 155135970

IUPACN-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-1-prop-2-ynoylazetidine-3-carboxamide
SMILESC#CC(=O)N1CC(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1
InChIInChI=1S/C30H30N6O3/c1-3-28(37)36-19-23(20-36)29(38)32-24-14-21-15-25(17-24)33-30-31-11-10-27(34-30)22-8-7-9-26(16-22)39-13-6-4-5-12-35(2)18-21/h1,4-5,7-11,14-17,23H,6,12-13,18-20H2,2H3,(H,32,38)(H,31,33,34)/b5-4-
InChIKeyVSSCVAGIEUNHTP-PLNGDYQASA-N
MW522.61 g/mol
LogP3.69
Rot. Bonds2

About N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-1-prop-2-ynoylazetidine-3-carboxamide

N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-1-prop-2-ynoylazetidine-3-carboxamide (PubChem CID 155135970) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-1-prop-2-ynoylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-1-prop-2-ynoylazetidine-3-carboxamide
PubChem CID155135970
Molecular FormulaC30H30N6O3
Molecular Weight522.61 g/mol
Exact Mass522.24
IUPAC NameN-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-1-prop-2-ynoylazetidine-3-carboxamide
SMILESC#CC(=O)N1CC(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1
InChIInChI=1S/C30H30N6O3/c1-3-28(37)36-19-23(20-36)29(38)32-24-14-21-15-25(17-24)33-30-31-11-10-27(34-30)22-8-7-9-26(16-22)39-13-6-4-5-12-35(2)18-21/h1,4-5,7-11,14-17,23H,6,12-13,18-20H2,2H3,(H,32,38)(H,31,33,34)/b5-4-
InChIKeyVSSCVAGIEUNHTP-PLNGDYQASA-N
XLogP3.69
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-1-prop-2-ynoylazetidine-3-carboxamide?
The IUPAC name of N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-1-prop-2-ynoylazetidine-3-carboxamide (CID 155135970) is N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-1-prop-2-ynoylazetidine-3-carboxamide.
What is the SMILES notation for N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-1-prop-2-ynoylazetidine-3-carboxamide?
The canonical SMILES for N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-1-prop-2-ynoylazetidine-3-carboxamide is C#CC(=O)N1CC(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.
What is the InChIKey of N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-1-prop-2-ynoylazetidine-3-carboxamide?
The InChIKey is VSSCVAGIEUNHTP-PLNGDYQASA-N. The full InChI is InChI=1S/C30H30N6O3/c1-3-28(37)36-19-23(20-36)29(38)32-24-14-21-15-25(17-24)33-30-31-11-10-27(34-30)22-8-7-9-26(16-22)39-13-6-4-5-12-35(2)18-21/h1,4-5,7-11,14-17,23H,6,12-13,18-20H2,2H3,(H,32,38)(H,31,33,34)/b5-4-.
What are the key properties of N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-1-prop-2-ynoylazetidine-3-carboxamide?
N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-1-prop-2-ynoylazetidine-3-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-1-prop-2-ynoylazetidine-3-carboxamide is sourced from PubChem (CID 155135970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).