2-[(16E)-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-14-yl]acetonitrile

C30H34N6O2 — CID 16739965

IUPAC2-[(16E)-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-14-yl]acetonitrile
SMILESN#CCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIInChI=1S/C30H34N6O2/c31-12-17-36-16-2-1-5-19-37-27-8-6-7-24(22-27)28-11-13-32-30(34-28)33-26-9-10-29(25(21-26)23-36)38-20-18-35-14-3-4-15-35/h1-2,6-11,13,21-22H,3-5,14-20,23H2,(H,32,33,34)/b2-1-
InChIKeyAKCFVJMKEAGVQZ-UPHRSURJSA-N
MW510.64 g/mol
LogP5.03
Rot. Bonds5

About 2-[(16E)-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-14-yl]acetonitrile

2-[(16E)-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-14-yl]acetonitrile (PubChem CID 16739965) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-[(16E)-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-14-yl]acetonitrile.

Molecular Properties

Compound Name2-[(16E)-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-14-yl]acetonitrile
PubChem CID16739965
Molecular FormulaC30H34N6O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC Name2-[(16E)-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-14-yl]acetonitrile
SMILESN#CCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIInChI=1S/C30H34N6O2/c31-12-17-36-16-2-1-5-19-37-27-8-6-7-24(22-27)28-11-13-32-30(34-28)33-26-9-10-29(25(21-26)23-36)38-20-18-35-14-3-4-15-35/h1-2,6-11,13,21-22H,3-5,14-20,23H2,(H,32,33,34)/b2-1-
InChIKeyAKCFVJMKEAGVQZ-UPHRSURJSA-N
XLogP5.03
TPSA86.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(16E)-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-14-yl]acetonitrile?
The IUPAC name of 2-[(16E)-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-14-yl]acetonitrile (CID 16739965) is 2-[(16E)-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-14-yl]acetonitrile.
What is the SMILES notation for 2-[(16E)-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-14-yl]acetonitrile?
The canonical SMILES for 2-[(16E)-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-14-yl]acetonitrile is N#CCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1.
What is the InChIKey of 2-[(16E)-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-14-yl]acetonitrile?
The InChIKey is AKCFVJMKEAGVQZ-UPHRSURJSA-N. The full InChI is InChI=1S/C30H34N6O2/c31-12-17-36-16-2-1-5-19-37-27-8-6-7-24(22-27)28-11-13-32-30(34-28)33-26-9-10-29(25(21-26)23-36)38-20-18-35-14-3-4-15-35/h1-2,6-11,13,21-22H,3-5,14-20,23H2,(H,32,33,34)/b2-1-.
What are the key properties of 2-[(16E)-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-14-yl]acetonitrile?
2-[(16E)-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-14-yl]acetonitrile has a molecular weight of 510.64 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(16E)-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-14-yl]acetonitrile is sourced from PubChem (CID 16739965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).