N-[(16E)-3,14-dimethyl-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]-4-(prop-2-enoylamino)benzamide

C34H34N6O3 — CID 134166161

IUPACN-[(16E)-3,14-dimethyl-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]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2ncc(C)c(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)cc1
InChIInChI=1S/C34H34N6O3/c1-4-31(41)36-27-13-11-25(12-14-27)33(42)37-28-17-24-18-29(20-28)38-34-35-21-23(2)32(39-34)26-9-8-10-30(19-26)43-16-7-5-6-15-40(3)22-24/h4-6,8-14,17-21H,1,7,15-16,22H2,2-3H3,(H,36,41)(H,37,42)(H,35,38,39)/b6-5-
InChIKeyDQJLRESXVWRTOY-WAYWQWQTSA-N
MW574.69 g/mol
LogP6.34
Rot. Bonds4

About N-[(16E)-3,14-dimethyl-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]-4-(prop-2-enoylamino)benzamide

N-[(16E)-3,14-dimethyl-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]-4-(prop-2-enoylamino)benzamide (PubChem CID 134166161) has the molecular formula C34H34N6O3 and a molecular weight of 574.69 g/mol. Its IUPAC name is N-[(16E)-3,14-dimethyl-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]-4-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[(16E)-3,14-dimethyl-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]-4-(prop-2-enoylamino)benzamide
PubChem CID134166161
Molecular FormulaC34H34N6O3
Molecular Weight574.69 g/mol
Exact Mass574.27
IUPAC NameN-[(16E)-3,14-dimethyl-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]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2ncc(C)c(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)cc1
InChIInChI=1S/C34H34N6O3/c1-4-31(41)36-27-13-11-25(12-14-27)33(42)37-28-17-24-18-29(20-28)38-34-35-21-23(2)32(39-34)26-9-8-10-30(19-26)43-16-7-5-6-15-40(3)22-24/h4-6,8-14,17-21H,1,7,15-16,22H2,2-3H3,(H,36,41)(H,37,42)(H,35,38,39)/b6-5-
InChIKeyDQJLRESXVWRTOY-WAYWQWQTSA-N
XLogP6.34
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 56.34
H-Bond Donors ≤ 53
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)-3,14-dimethyl-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]-4-(prop-2-enoylamino)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(16E)-3,14-dimethyl-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]-4-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[(16E)-3,14-dimethyl-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]-4-(prop-2-enoylamino)benzamide (CID 134166161) is N-[(16E)-3,14-dimethyl-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]-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[(16E)-3,14-dimethyl-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]-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[(16E)-3,14-dimethyl-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]-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2ncc(C)c(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)cc1.
What is the InChIKey of N-[(16E)-3,14-dimethyl-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]-4-(prop-2-enoylamino)benzamide?
The InChIKey is DQJLRESXVWRTOY-WAYWQWQTSA-N. The full InChI is InChI=1S/C34H34N6O3/c1-4-31(41)36-27-13-11-25(12-14-27)33(42)37-28-17-24-18-29(20-28)38-34-35-21-23(2)32(39-34)26-9-8-10-30(19-26)43-16-7-5-6-15-40(3)22-24/h4-6,8-14,17-21H,1,7,15-16,22H2,2-3H3,(H,36,41)(H,37,42)(H,35,38,39)/b6-5-.
What are the key properties of N-[(16E)-3,14-dimethyl-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]-4-(prop-2-enoylamino)benzamide?
N-[(16E)-3,14-dimethyl-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]-4-(prop-2-enoylamino)benzamide has a molecular weight of 574.69 g/mol, XLogP of 6.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(16E)-3,14-dimethyl-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]-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 134166161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).