(2R,6S,20S)-20-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),7(29),8,10,12,22,24,26-octaene-3,5-dione

C28H30N4O3 — CID 124507298

IUPAC(2R,6S,20S)-20-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),7(29),8,10,12,22,24,26-octaene-3,5-dione
SMILESCN(C)C[C@@H]1CCOCCn2cc(c3ccccc32)[C@H]2C(=O)NC(=O)[C@H]2c2cn1c1ccccc21
InChIInChI=1S/C28H30N4O3/c1-30(2)15-18-11-13-35-14-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(18)24-10-6-4-8-20(22)24/h3-10,16-18,25-26H,11-15H2,1-2H3,(H,29,33,34)/t18-,25+,26-/m0/s1
InChIKeySRZQCVPKYNBFOG-IMDCKVJKSA-N
MW470.57 g/mol
LogP3.64
Rot. Bonds2

About (2R,6S,20S)-20-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),7(29),8,10,12,22,24,26-octaene-3,5-dione

(2R,6S,20S)-20-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),7(29),8,10,12,22,24,26-octaene-3,5-dione (PubChem CID 124507298) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2R,6S,20S)-20-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),7(29),8,10,12,22,24,26-octaene-3,5-dione.

Molecular Properties

Compound Name(2R,6S,20S)-20-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),7(29),8,10,12,22,24,26-octaene-3,5-dione
PubChem CID124507298
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name(2R,6S,20S)-20-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),7(29),8,10,12,22,24,26-octaene-3,5-dione
SMILESCN(C)C[C@@H]1CCOCCn2cc(c3ccccc32)[C@H]2C(=O)NC(=O)[C@H]2c2cn1c1ccccc21
InChIInChI=1S/C28H30N4O3/c1-30(2)15-18-11-13-35-14-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(18)24-10-6-4-8-20(22)24/h3-10,16-18,25-26H,11-15H2,1-2H3,(H,29,33,34)/t18-,25+,26-/m0/s1
InChIKeySRZQCVPKYNBFOG-IMDCKVJKSA-N
XLogP3.64
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,6S,20S)-20-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),7(29),8,10,12,22,24,26-octaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6S,20S)-20-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),7(29),8,10,12,22,24,26-octaene-3,5-dione?
The IUPAC name of (2R,6S,20S)-20-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),7(29),8,10,12,22,24,26-octaene-3,5-dione (CID 124507298) is (2R,6S,20S)-20-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),7(29),8,10,12,22,24,26-octaene-3,5-dione.
What is the SMILES notation for (2R,6S,20S)-20-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),7(29),8,10,12,22,24,26-octaene-3,5-dione?
The canonical SMILES for (2R,6S,20S)-20-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),7(29),8,10,12,22,24,26-octaene-3,5-dione is CN(C)C[C@@H]1CCOCCn2cc(c3ccccc32)[C@H]2C(=O)NC(=O)[C@H]2c2cn1c1ccccc21.
What is the InChIKey of (2R,6S,20S)-20-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),7(29),8,10,12,22,24,26-octaene-3,5-dione?
The InChIKey is SRZQCVPKYNBFOG-IMDCKVJKSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-30(2)15-18-11-13-35-14-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(18)24-10-6-4-8-20(22)24/h3-10,16-18,25-26H,11-15H2,1-2H3,(H,29,33,34)/t18-,25+,26-/m0/s1.
What are the key properties of (2R,6S,20S)-20-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),7(29),8,10,12,22,24,26-octaene-3,5-dione?
(2R,6S,20S)-20-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),7(29),8,10,12,22,24,26-octaene-3,5-dione has a molecular weight of 470.57 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,20S)-20-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),7(29),8,10,12,22,24,26-octaene-3,5-dione is sourced from PubChem (CID 124507298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).