(18S)-18-(dimethylamino)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),8,10,12,22,24,26-octaene-3,5-dione

C27H28N4O3 — CID 71192003

IUPAC(18S)-18-(dimethylamino)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),8,10,12,22,24,26-octaene-3,5-dione
SMILESCN(C)[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)C2CN(CCO1)c1ccccc12
InChIInChI=1S/C27H28N4O3/c1-29(2)23-11-12-30-15-19(17-7-3-5-9-21(17)30)24-25(27(33)28-26(24)32)20-16-31(13-14-34-23)22-10-6-4-8-18(20)22/h3-10,15,20,23H,11-14,16H2,1-2H3,(H,28,32,33)/t20?,23-/m0/s1
InChIKeyZNTBILMHKVABGS-AKRCKQFNSA-N
MW456.55 g/mol
LogP2.96
Rot. Bonds1

About (18S)-18-(dimethylamino)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),8,10,12,22,24,26-octaene-3,5-dione

(18S)-18-(dimethylamino)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),8,10,12,22,24,26-octaene-3,5-dione (PubChem CID 71192003) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is (18S)-18-(dimethylamino)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),8,10,12,22,24,26-octaene-3,5-dione.

Molecular Properties

Compound Name(18S)-18-(dimethylamino)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),8,10,12,22,24,26-octaene-3,5-dione
PubChem CID71192003
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name(18S)-18-(dimethylamino)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),8,10,12,22,24,26-octaene-3,5-dione
SMILESCN(C)[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)C2CN(CCO1)c1ccccc12
InChIInChI=1S/C27H28N4O3/c1-29(2)23-11-12-30-15-19(17-7-3-5-9-21(17)30)24-25(27(33)28-26(24)32)20-16-31(13-14-34-23)22-10-6-4-8-18(20)22/h3-10,15,20,23H,11-14,16H2,1-2H3,(H,28,32,33)/t20?,23-/m0/s1
InChIKeyZNTBILMHKVABGS-AKRCKQFNSA-N
XLogP2.96
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (18S)-18-(dimethylamino)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),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 (18S)-18-(dimethylamino)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),8,10,12,22,24,26-octaene-3,5-dione?
The IUPAC name of (18S)-18-(dimethylamino)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),8,10,12,22,24,26-octaene-3,5-dione (CID 71192003) is (18S)-18-(dimethylamino)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),8,10,12,22,24,26-octaene-3,5-dione.
What is the SMILES notation for (18S)-18-(dimethylamino)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),8,10,12,22,24,26-octaene-3,5-dione?
The canonical SMILES for (18S)-18-(dimethylamino)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),8,10,12,22,24,26-octaene-3,5-dione is CN(C)[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)C2CN(CCO1)c1ccccc12.
What is the InChIKey of (18S)-18-(dimethylamino)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),8,10,12,22,24,26-octaene-3,5-dione?
The InChIKey is ZNTBILMHKVABGS-AKRCKQFNSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-29(2)23-11-12-30-15-19(17-7-3-5-9-21(17)30)24-25(27(33)28-26(24)32)20-16-31(13-14-34-23)22-10-6-4-8-18(20)22/h3-10,15,20,23H,11-14,16H2,1-2H3,(H,28,32,33)/t20?,23-/m0/s1.
What are the key properties of (18S)-18-(dimethylamino)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),8,10,12,22,24,26-octaene-3,5-dione?
(18S)-18-(dimethylamino)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),8,10,12,22,24,26-octaene-3,5-dione has a molecular weight of 456.55 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-18-(dimethylamino)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),8,10,12,22,24,26-octaene-3,5-dione is sourced from PubChem (CID 71192003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).