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-enoylpiperidine-3-carboxamide

C32H36N6O3 — CID 122550752

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-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1
InChIInChI=1S/C32H36N6O3/c1-3-30(39)38-15-8-10-25(22-38)31(40)34-26-17-23-18-27(20-26)35-32-33-13-12-29(36-32)24-9-7-11-28(19-24)41-16-6-4-5-14-37(2)21-23/h3-5,7,9,11-13,17-20,25H,1,6,8,10,14-16,21-22H2,2H3,(H,34,40)(H,33,35,36)/b5-4-
InChIKeyOYMBCAWYBUNSAI-PLNGDYQASA-N
MW552.68 g/mol
LogP5.02
Rot. Bonds3

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-enoylpiperidine-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-enoylpiperidine-3-carboxamide (PubChem CID 122550752) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 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-enoylpiperidine-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-enoylpiperidine-3-carboxamide
PubChem CID122550752
Molecular FormulaC32H36N6O3
Molecular Weight552.68 g/mol
Exact Mass552.28
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-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1
InChIInChI=1S/C32H36N6O3/c1-3-30(39)38-15-8-10-25(22-38)31(40)34-26-17-23-18-27(20-26)35-32-33-13-12-29(36-32)24-9-7-11-28(19-24)41-16-6-4-5-14-37(2)21-23/h3-5,7,9,11-13,17-20,25H,1,6,8,10,14-16,21-22H2,2H3,(H,34,40)(H,33,35,36)/b5-4-
InChIKeyOYMBCAWYBUNSAI-PLNGDYQASA-N
XLogP5.02
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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-enoylpiperidine-3-carboxamide with MolForge

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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-enoylpiperidine-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-enoylpiperidine-3-carboxamide (CID 122550752) 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-enoylpiperidine-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-enoylpiperidine-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-enoylpiperidine-3-carboxamide is C=CC(=O)N1CCCC(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-enoylpiperidine-3-carboxamide?
The InChIKey is OYMBCAWYBUNSAI-PLNGDYQASA-N. The full InChI is InChI=1S/C32H36N6O3/c1-3-30(39)38-15-8-10-25(22-38)31(40)34-26-17-23-18-27(20-26)35-32-33-13-12-29(36-32)24-9-7-11-28(19-24)41-16-6-4-5-14-37(2)21-23/h3-5,7,9,11-13,17-20,25H,1,6,8,10,14-16,21-22H2,2H3,(H,34,40)(H,33,35,36)/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-enoylpiperidine-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-enoylpiperidine-3-carboxamide has a molecular weight of 552.68 g/mol, XLogP of 5.02, 3 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-enoylpiperidine-3-carboxamide is sourced from PubChem (CID 122550752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).