(18R)-18-(2-methylpropyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione

C29H29N3O3 — CID 171137716

IUPAC(18R)-18-(2-methylpropyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
SMILESCC(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIInChI=1S/C29H29N3O3/c1-18(2)15-19-11-12-31-16-22(20-7-3-5-9-24(20)31)26-27(29(34)30-28(26)33)23-17-32(13-14-35-19)25-10-6-4-8-21(23)25/h3-10,16-19H,11-15H2,1-2H3,(H,30,33,34)/t19-/m0/s1
InChIKeyNBMBINSGWQEPEZ-IBGZPJMESA-N
MW467.57 g/mol
LogP5.00
Rot. Bonds2

About (18R)-18-(2-methylpropyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione

(18R)-18-(2-methylpropyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione (PubChem CID 171137716) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is (18R)-18-(2-methylpropyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione.

Molecular Properties

Compound Name(18R)-18-(2-methylpropyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
PubChem CID171137716
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name(18R)-18-(2-methylpropyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
SMILESCC(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIInChI=1S/C29H29N3O3/c1-18(2)15-19-11-12-31-16-22(20-7-3-5-9-24(20)31)26-27(29(34)30-28(26)33)23-17-32(13-14-35-19)25-10-6-4-8-21(23)25/h3-10,16-19H,11-15H2,1-2H3,(H,30,33,34)/t19-/m0/s1
InChIKeyNBMBINSGWQEPEZ-IBGZPJMESA-N
XLogP5.00
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (18R)-18-(2-methylpropyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18R)-18-(2-methylpropyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione?
The IUPAC name of (18R)-18-(2-methylpropyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione (CID 171137716) is (18R)-18-(2-methylpropyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione.
What is the SMILES notation for (18R)-18-(2-methylpropyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione?
The canonical SMILES for (18R)-18-(2-methylpropyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione is CC(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1.
What is the InChIKey of (18R)-18-(2-methylpropyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione?
The InChIKey is NBMBINSGWQEPEZ-IBGZPJMESA-N. The full InChI is InChI=1S/C29H29N3O3/c1-18(2)15-19-11-12-31-16-22(20-7-3-5-9-24(20)31)26-27(29(34)30-28(26)33)23-17-32(13-14-35-19)25-10-6-4-8-21(23)25/h3-10,16-19H,11-15H2,1-2H3,(H,30,33,34)/t19-/m0/s1.
What are the key properties of (18R)-18-(2-methylpropyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione?
(18R)-18-(2-methylpropyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione has a molecular weight of 467.57 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (18R)-18-(2-methylpropyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione is sourced from PubChem (CID 171137716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).