N,N-diethyl-2-[[(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(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine

C29H37N5O2 — CID 16739810

IUPACN,N-diethyl-2-[[(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(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine
SMILESCCN(CC)CCOc1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2
InChIInChI=1S/C29H37N5O2/c1-4-34(5-2)17-19-36-28-13-12-25-20-24(28)22-33(3)16-7-6-8-18-35-26-11-9-10-23(21-26)27-14-15-30-29(31-25)32-27/h6-7,9-15,20-21H,4-5,8,16-19,22H2,1-3H3,(H,30,31,32)/b7-6-
InChIKeyPCPQEEKOBNWGAR-SREVYHEPSA-N
MW487.65 g/mol
LogP5.38
Rot. Bonds6

About N,N-diethyl-2-[[(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(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine

N,N-diethyl-2-[[(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(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine (PubChem CID 16739810) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is N,N-diethyl-2-[[(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(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[[(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(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine
PubChem CID16739810
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC NameN,N-diethyl-2-[[(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(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine
SMILESCCN(CC)CCOc1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2
InChIInChI=1S/C29H37N5O2/c1-4-34(5-2)17-19-36-28-13-12-25-20-24(28)22-33(3)16-7-6-8-18-35-26-11-9-10-23(21-26)27-14-15-30-29(31-25)32-27/h6-7,9-15,20-21H,4-5,8,16-19,22H2,1-3H3,(H,30,31,32)/b7-6-
InChIKeyPCPQEEKOBNWGAR-SREVYHEPSA-N
XLogP5.38
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N,N-diethyl-2-[[(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(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[(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(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine?
The IUPAC name of N,N-diethyl-2-[[(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(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine (CID 16739810) is N,N-diethyl-2-[[(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(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[[(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(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine?
The canonical SMILES for N,N-diethyl-2-[[(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(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine is CCN(CC)CCOc1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2.
What is the InChIKey of N,N-diethyl-2-[[(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(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine?
The InChIKey is PCPQEEKOBNWGAR-SREVYHEPSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-4-34(5-2)17-19-36-28-13-12-25-20-24(28)22-33(3)16-7-6-8-18-35-26-11-9-10-23(21-26)27-14-15-30-29(31-25)32-27/h6-7,9-15,20-21H,4-5,8,16-19,22H2,1-3H3,(H,30,31,32)/b7-6-.
What are the key properties of N,N-diethyl-2-[[(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(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine?
N,N-diethyl-2-[[(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(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine has a molecular weight of 487.65 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[(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(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine is sourced from PubChem (CID 16739810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).