(6S)-8-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-8-yl]-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C24H30N8O2 — CID 71468952

IUPAC(6S)-8-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-8-yl]-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3c(=O)n(CCCN(C)C)cnc13)C2=O
InChIInChI=1S/C24H30N8O2/c1-25-24-26-13-18-21(28-24)31-12-5-7-16(31)14-32(23(18)34)19-9-4-8-17-20(19)27-15-30(22(17)33)11-6-10-29(2)3/h4,8-9,13,15-16H,5-7,10-12,14H2,1-3H3,(H,25,26,28)/t16-/m0/s1
InChIKeyBOGIJACPLKTSFO-INIZCTEOSA-N
MW462.56 g/mol
LogP1.81
Rot. Bonds6

About (6S)-8-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-8-yl]-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

(6S)-8-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-8-yl]-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 71468952) has the molecular formula C24H30N8O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is (6S)-8-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-8-yl]-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name(6S)-8-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-8-yl]-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID71468952
Molecular FormulaC24H30N8O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Name(6S)-8-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-8-yl]-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3c(=O)n(CCCN(C)C)cnc13)C2=O
InChIInChI=1S/C24H30N8O2/c1-25-24-26-13-18-21(28-24)31-12-5-7-16(31)14-32(23(18)34)19-9-4-8-17-20(19)27-15-30(22(17)33)11-6-10-29(2)3/h4,8-9,13,15-16H,5-7,10-12,14H2,1-3H3,(H,25,26,28)/t16-/m0/s1
InChIKeyBOGIJACPLKTSFO-INIZCTEOSA-N
XLogP1.81
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (6S)-8-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-8-yl]-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-8-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-8-yl]-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The IUPAC name of (6S)-8-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-8-yl]-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 71468952) is (6S)-8-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-8-yl]-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.
What is the SMILES notation for (6S)-8-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-8-yl]-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The canonical SMILES for (6S)-8-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-8-yl]-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3c(=O)n(CCCN(C)C)cnc13)C2=O.
What is the InChIKey of (6S)-8-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-8-yl]-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is BOGIJACPLKTSFO-INIZCTEOSA-N. The full InChI is InChI=1S/C24H30N8O2/c1-25-24-26-13-18-21(28-24)31-12-5-7-16(31)14-32(23(18)34)19-9-4-8-17-20(19)27-15-30(22(17)33)11-6-10-29(2)3/h4,8-9,13,15-16H,5-7,10-12,14H2,1-3H3,(H,25,26,28)/t16-/m0/s1.
What are the key properties of (6S)-8-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-8-yl]-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
(6S)-8-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-8-yl]-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 462.56 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-8-yl]-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 71468952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).