(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

C29H30N6O — CID 108736754

IUPAC(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCN1CCc2nc3ccccc3c(C(=O)N3CCN(c4cc(-c5ccccc5)ncn4)CC3)c2C1
InChIInChI=1S/C29H30N6O/c1-2-33-13-12-25-23(19-33)28(22-10-6-7-11-24(22)32-25)29(36)35-16-14-34(15-17-35)27-18-26(30-20-31-27)21-8-4-3-5-9-21/h3-11,18,20H,2,12-17,19H2,1H3
InChIKeyOURNFFHAFGDXHD-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.03
Rot. Bonds4

About (2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 108736754) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is (2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID108736754
Molecular FormulaC29H30N6O
Molecular Weight478.60 g/mol
Exact Mass478.25
IUPAC Name(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCN1CCc2nc3ccccc3c(C(=O)N3CCN(c4cc(-c5ccccc5)ncn4)CC3)c2C1
InChIInChI=1S/C29H30N6O/c1-2-33-13-12-25-23(19-33)28(22-10-6-7-11-24(22)32-25)29(36)35-16-14-34(15-17-35)27-18-26(30-20-31-27)21-8-4-3-5-9-21/h3-11,18,20H,2,12-17,19H2,1H3
InChIKeyOURNFFHAFGDXHD-UHFFFAOYSA-N
XLogP4.03
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108742651
(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108809734
[3-(diethylamino)pyrrolidin-1-yl]-(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)methanone
CID 154861533
3-chloro-2,2-dimethyl-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108759625
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)methanone
CID 108743491
phenacyl 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23999629
[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 121106852
(3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516750
N-(4,5-dimethoxy-2-methylphenyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 26209459
N-(4-chloro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792777
(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516583
1'-(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734552

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 108736754) is (2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is CCN1CCc2nc3ccccc3c(C(=O)N3CCN(c4cc(-c5ccccc5)ncn4)CC3)c2C1.
What is the InChIKey of (2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is OURNFFHAFGDXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O/c1-2-33-13-12-25-23(19-33)28(22-10-6-7-11-24(22)32-25)29(36)35-16-14-34(15-17-35)27-18-26(30-20-31-27)21-8-4-3-5-9-21/h3-11,18,20H,2,12-17,19H2,1H3.
What are the key properties of (2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 478.60 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 108736754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).