3H-benzo[e]indol-2-yl-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

C22H21N5O — CID 56870481

IUPAC3H-benzo[e]indol-2-yl-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESCN(C)c1ncnc2c1CCN(C(=O)c1cc3c(ccc4ccccc43)[nH]1)C2
InChIInChI=1S/C22H21N5O/c1-26(2)21-16-9-10-27(12-20(16)23-13-24-21)22(28)19-11-17-15-6-4-3-5-14(15)7-8-18(17)25-19/h3-8,11,13,25H,9-10,12H2,1-2H3
InChIKeyKXWJBEWGHBOCOZ-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.38
Rot. Bonds2

About 3H-benzo[e]indol-2-yl-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

3H-benzo[e]indol-2-yl-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (PubChem CID 56870481) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 3H-benzo[e]indol-2-yl-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name3H-benzo[e]indol-2-yl-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
PubChem CID56870481
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name3H-benzo[e]indol-2-yl-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESCN(C)c1ncnc2c1CCN(C(=O)c1cc3c(ccc4ccccc43)[nH]1)C2
InChIInChI=1S/C22H21N5O/c1-26(2)21-16-9-10-27(12-20(16)23-13-24-21)22(28)19-11-17-15-6-4-3-5-14(15)7-8-18(17)25-19/h3-8,11,13,25H,9-10,12H2,1-2H3
InChIKeyKXWJBEWGHBOCOZ-UHFFFAOYSA-N
XLogP3.38
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3H-benzo[e]indol-2-yl-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The IUPAC name of 3H-benzo[e]indol-2-yl-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (CID 56870481) is 3H-benzo[e]indol-2-yl-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for 3H-benzo[e]indol-2-yl-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The canonical SMILES for 3H-benzo[e]indol-2-yl-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is CN(C)c1ncnc2c1CCN(C(=O)c1cc3c(ccc4ccccc43)[nH]1)C2.
What is the InChIKey of 3H-benzo[e]indol-2-yl-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The InChIKey is KXWJBEWGHBOCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-26(2)21-16-9-10-27(12-20(16)23-13-24-21)22(28)19-11-17-15-6-4-3-5-14(15)7-8-18(17)25-19/h3-8,11,13,25H,9-10,12H2,1-2H3.
What are the key properties of 3H-benzo[e]indol-2-yl-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
3H-benzo[e]indol-2-yl-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone has a molecular weight of 371.44 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzo[e]indol-2-yl-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 56870481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).