14-(dimethylamino)-6,7-dimethyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol

C30H35N3O3 — CID 123385507

IUPAC14-(dimethylamino)-6,7-dimethyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
SMILESCC1C=C2C=C3C(O)C(O)C(N(C)C)CC34CCC2(O4)C2CC=C(c3ccc4cncnc4c3)C12C
InChIInChI=1S/C30H35N3O3/c1-17-11-20-13-22-26(34)27(35)24(33(3)4)14-29(22)9-10-30(20,36-29)25-8-7-21(28(17,25)2)18-5-6-19-15-31-16-32-23(19)12-18/h5-7,11-13,15-17,24-27,34-35H,8-10,14H2,1-4H3
InChIKeyTXHBVGGHDGFUHH-UHFFFAOYSA-N
MW485.63 g/mol
LogP3.90
Rot. Bonds2

About 14-(dimethylamino)-6,7-dimethyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol

14-(dimethylamino)-6,7-dimethyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (PubChem CID 123385507) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 14-(dimethylamino)-6,7-dimethyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol.

Molecular Properties

Compound Name14-(dimethylamino)-6,7-dimethyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
PubChem CID123385507
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name14-(dimethylamino)-6,7-dimethyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
SMILESCC1C=C2C=C3C(O)C(O)C(N(C)C)CC34CCC2(O4)C2CC=C(c3ccc4cncnc4c3)C12C
InChIInChI=1S/C30H35N3O3/c1-17-11-20-13-22-26(34)27(35)24(33(3)4)14-29(22)9-10-30(20,36-29)25-8-7-21(28(17,25)2)18-5-6-19-15-31-16-32-23(19)12-18/h5-7,11-13,15-17,24-27,34-35H,8-10,14H2,1-4H3
InChIKeyTXHBVGGHDGFUHH-UHFFFAOYSA-N
XLogP3.90
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 14-(dimethylamino)-6,7-dimethyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol with MolForge

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Related Compounds

14-(dimethylamino)-6,7-dimethyl-5-quinolin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 123513927
7-[(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-1-one
CID 90340751
5-(3-amino-1H-indazol-5-yl)-14-(dimethylamino)-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 123161169
(2R,6S,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 118603269
14-(dimethylamino)-6,7,7-trimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 123279687
5-(3-aminoisoquinolin-7-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 123635020
14-(dimethylamino)-6,7,7-trimethyl-5-pyridin-3-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 123984023
(1S,6R,12R,13R,14S,16R)-14-(dimethylamino)-6,7,7-trimethyl-5-(3-methyl-2H-indazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 90340552
5-(1,3-benzoxazol-6-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 123157424
(1S,2R,6S,12R,13R,14S,16R)-14-amino-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 90340119
14-(dimethylamino)-5-(1H-indazol-5-yl)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 123856426
7-(dimethylamino)-14,27-dimethyl-29-oxa-17-azaoctacyclo[12.12.1.12,5.115,19.02,12.05,10.024,27.023,28]nonacosa-10,12,15(28),16,18,20,22,24-octaene-8,9-diol
CID 123538238

Frequently Asked Questions

What is the IUPAC name of 14-(dimethylamino)-6,7-dimethyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
The IUPAC name of 14-(dimethylamino)-6,7-dimethyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (CID 123385507) is 14-(dimethylamino)-6,7-dimethyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol.
What is the SMILES notation for 14-(dimethylamino)-6,7-dimethyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
The canonical SMILES for 14-(dimethylamino)-6,7-dimethyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is CC1C=C2C=C3C(O)C(O)C(N(C)C)CC34CCC2(O4)C2CC=C(c3ccc4cncnc4c3)C12C.
What is the InChIKey of 14-(dimethylamino)-6,7-dimethyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
The InChIKey is TXHBVGGHDGFUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-17-11-20-13-22-26(34)27(35)24(33(3)4)14-29(22)9-10-30(20,36-29)25-8-7-21(28(17,25)2)18-5-6-19-15-31-16-32-23(19)12-18/h5-7,11-13,15-17,24-27,34-35H,8-10,14H2,1-4H3.
What are the key properties of 14-(dimethylamino)-6,7-dimethyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
14-(dimethylamino)-6,7-dimethyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol has a molecular weight of 485.63 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(dimethylamino)-6,7-dimethyl-5-quinazolin-7-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is sourced from PubChem (CID 123385507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).