5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile

C29H34N4O4 — CID 123894425

IUPAC5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile
SMILESCN(C)C1CC23CCC4(O2)C2CC=C(c5ccc6nc(N)oc6c5)C2(C)CCC4(C#N)C=C3C(O)C1O
InChIInChI=1S/C29H34N4O4/c1-26-8-9-27(15-30)13-18-23(34)24(35)20(33(2)3)14-28(18)10-11-29(27,37-28)22(26)7-5-17(26)16-4-6-19-21(12-16)36-25(31)32-19/h4-6,12-13,20,22-24,34-35H,7-11,14H2,1-3H3,(H2,31,32)
InChIKeyNNGNKMQFEGSNEB-UHFFFAOYSA-N
MW502.62 g/mol
LogP3.41
Rot. Bonds2

About 5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile

5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile (PubChem CID 123894425) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile.

Molecular Properties

Compound Name5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile
PubChem CID123894425
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Name5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile
SMILESCN(C)C1CC23CCC4(O2)C2CC=C(c5ccc6nc(N)oc6c5)C2(C)CCC4(C#N)C=C3C(O)C1O
InChIInChI=1S/C29H34N4O4/c1-26-8-9-27(15-30)13-18-23(34)24(35)20(33(2)3)14-28(18)10-11-29(27,37-28)22(26)7-5-17(26)16-4-6-19-21(12-16)36-25(31)32-19/h4-6,12-13,20,22-24,34-35H,7-11,14H2,1-3H3,(H2,31,32)
InChIKeyNNGNKMQFEGSNEB-UHFFFAOYSA-N
XLogP3.41
TPSA128.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile?
The IUPAC name of 5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile (CID 123894425) is 5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile.
What is the SMILES notation for 5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile?
The canonical SMILES for 5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile is CN(C)C1CC23CCC4(O2)C2CC=C(c5ccc6nc(N)oc6c5)C2(C)CCC4(C#N)C=C3C(O)C1O.
What is the InChIKey of 5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile?
The InChIKey is NNGNKMQFEGSNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-26-8-9-27(15-30)13-18-23(34)24(35)20(33(2)3)14-28(18)10-11-29(27,37-28)22(26)7-5-17(26)16-4-6-19-21(12-16)36-25(31)32-19/h4-6,12-13,20,22-24,34-35H,7-11,14H2,1-3H3,(H2,31,32).
What are the key properties of 5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile?
5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile has a molecular weight of 502.62 g/mol, XLogP of 3.41, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile is sourced from PubChem (CID 123894425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).