1-[5-[2-[2-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5,6-dihydro-1,7-naphthyridin-8-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone

C30H28N6O2S — CID 126571118

IUPAC1-[5-[2-[2-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5,6-dihydro-1,7-naphthyridin-8-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2nccc3[nH]c(C4=NCCc5ccc(-c6cncc(OCCN(C)C)c6)nc54)cc23)s1
InChIInChI=1S/C30H28N6O2S/c1-18(37)26-6-7-27(39-26)29-22-15-25(34-24(22)9-11-32-29)30-28-19(8-10-33-30)4-5-23(35-28)20-14-21(17-31-16-20)38-13-12-36(2)3/h4-7,9,11,14-17,34H,8,10,12-13H2,1-3H3
InChIKeyDDUKCYMWHCBERR-UHFFFAOYSA-N
MW536.66 g/mol
LogP5.28
Rot. Bonds8

About 1-[5-[2-[2-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5,6-dihydro-1,7-naphthyridin-8-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[2-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5,6-dihydro-1,7-naphthyridin-8-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 126571118) has the molecular formula C30H28N6O2S and a molecular weight of 536.66 g/mol. Its IUPAC name is 1-[5-[2-[2-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5,6-dihydro-1,7-naphthyridin-8-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[2-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5,6-dihydro-1,7-naphthyridin-8-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone
PubChem CID126571118
Molecular FormulaC30H28N6O2S
Molecular Weight536.66 g/mol
Exact Mass536.20
IUPAC Name1-[5-[2-[2-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5,6-dihydro-1,7-naphthyridin-8-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2nccc3[nH]c(C4=NCCc5ccc(-c6cncc(OCCN(C)C)c6)nc54)cc23)s1
InChIInChI=1S/C30H28N6O2S/c1-18(37)26-6-7-27(39-26)29-22-15-25(34-24(22)9-11-32-29)30-28-19(8-10-33-30)4-5-23(35-28)20-14-21(17-31-16-20)38-13-12-36(2)3/h4-7,9,11,14-17,34H,8,10,12-13H2,1-3H3
InChIKeyDDUKCYMWHCBERR-UHFFFAOYSA-N
XLogP5.28
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-[2-[2-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5,6-dihydro-1,7-naphthyridin-8-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[2-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5,6-dihydro-1,7-naphthyridin-8-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[2-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5,6-dihydro-1,7-naphthyridin-8-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 126571118) is 1-[5-[2-[2-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5,6-dihydro-1,7-naphthyridin-8-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[2-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5,6-dihydro-1,7-naphthyridin-8-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[2-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5,6-dihydro-1,7-naphthyridin-8-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2nccc3[nH]c(C4=NCCc5ccc(-c6cncc(OCCN(C)C)c6)nc54)cc23)s1.
What is the InChIKey of 1-[5-[2-[2-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5,6-dihydro-1,7-naphthyridin-8-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The InChIKey is DDUKCYMWHCBERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2S/c1-18(37)26-6-7-27(39-26)29-22-15-25(34-24(22)9-11-32-29)30-28-19(8-10-33-30)4-5-23(35-28)20-14-21(17-31-16-20)38-13-12-36(2)3/h4-7,9,11,14-17,34H,8,10,12-13H2,1-3H3.
What are the key properties of 1-[5-[2-[2-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5,6-dihydro-1,7-naphthyridin-8-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?
1-[5-[2-[2-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5,6-dihydro-1,7-naphthyridin-8-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 536.66 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[2-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5,6-dihydro-1,7-naphthyridin-8-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 126571118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).