1-[(16E)-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-14-yl]-2-(propan-2-ylamino)ethanone

C27H31N5O2 — CID 16739812

IUPAC1-[(16E)-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-14-yl]-2-(propan-2-ylamino)ethanone
SMILESCC(C)NCC(=O)N1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C27H31N5O2/c1-20(2)29-18-26(33)32-14-4-3-5-15-34-24-11-7-9-22(17-24)25-12-13-28-27(31-25)30-23-10-6-8-21(16-23)19-32/h3-4,6-13,16-17,20,29H,5,14-15,18-19H2,1-2H3,(H,28,30,31)/b4-3-
InChIKeyNSTKOFAZZWRLGR-ARJAWSKDSA-N
MW457.58 g/mol
LogP4.55
Rot. Bonds3

About 1-[(16E)-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-14-yl]-2-(propan-2-ylamino)ethanone

1-[(16E)-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-14-yl]-2-(propan-2-ylamino)ethanone (PubChem CID 16739812) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-[(16E)-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-14-yl]-2-(propan-2-ylamino)ethanone.

Molecular Properties

Compound Name1-[(16E)-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-14-yl]-2-(propan-2-ylamino)ethanone
PubChem CID16739812
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name1-[(16E)-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-14-yl]-2-(propan-2-ylamino)ethanone
SMILESCC(C)NCC(=O)N1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C27H31N5O2/c1-20(2)29-18-26(33)32-14-4-3-5-15-34-24-11-7-9-22(17-24)25-12-13-28-27(31-25)30-23-10-6-8-21(16-23)19-32/h3-4,6-13,16-17,20,29H,5,14-15,18-19H2,1-2H3,(H,28,30,31)/b4-3-
InChIKeyNSTKOFAZZWRLGR-ARJAWSKDSA-N
XLogP4.55
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(16E)-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-14-yl]-2-(propan-2-ylamino)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(16E)-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-14-yl]-2-(propan-2-ylamino)ethanone?
The IUPAC name of 1-[(16E)-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-14-yl]-2-(propan-2-ylamino)ethanone (CID 16739812) is 1-[(16E)-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-14-yl]-2-(propan-2-ylamino)ethanone.
What is the SMILES notation for 1-[(16E)-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-14-yl]-2-(propan-2-ylamino)ethanone?
The canonical SMILES for 1-[(16E)-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-14-yl]-2-(propan-2-ylamino)ethanone is CC(C)NCC(=O)N1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1.
What is the InChIKey of 1-[(16E)-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-14-yl]-2-(propan-2-ylamino)ethanone?
The InChIKey is NSTKOFAZZWRLGR-ARJAWSKDSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-20(2)29-18-26(33)32-14-4-3-5-15-34-24-11-7-9-22(17-24)25-12-13-28-27(31-25)30-23-10-6-8-21(16-23)19-32/h3-4,6-13,16-17,20,29H,5,14-15,18-19H2,1-2H3,(H,28,30,31)/b4-3-.
What are the key properties of 1-[(16E)-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-14-yl]-2-(propan-2-ylamino)ethanone?
1-[(16E)-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-14-yl]-2-(propan-2-ylamino)ethanone has a molecular weight of 457.58 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(16E)-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-14-yl]-2-(propan-2-ylamino)ethanone is sourced from PubChem (CID 16739812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).