[5-[[4-(2-methylpropylamino)-7H-cyclopenta[b]pyridin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone

C25H30N4O4 — CID 163979493

IUPAC[5-[[4-(2-methylpropylamino)-7H-cyclopenta[b]pyridin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
SMILESCC(C)CNc1cc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)nc2c1C=CC2
InChIInChI=1S/C25H30N4O4/c1-16(2)15-26-21-14-22(27-19-5-3-4-17(19)21)28-20-7-6-18(23-24(20)33-13-12-32-23)25(30)29-8-10-31-11-9-29/h3-4,6-7,14,16H,5,8-13,15H2,1-2H3,(H2,26,27,28)
InChIKeySXCSREBRKKVDHC-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.71
Rot. Bonds6

About [5-[[4-(2-methylpropylamino)-7H-cyclopenta[b]pyridin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone

[5-[[4-(2-methylpropylamino)-7H-cyclopenta[b]pyridin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone (PubChem CID 163979493) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is [5-[[4-(2-methylpropylamino)-7H-cyclopenta[b]pyridin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[[4-(2-methylpropylamino)-7H-cyclopenta[b]pyridin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
PubChem CID163979493
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name[5-[[4-(2-methylpropylamino)-7H-cyclopenta[b]pyridin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
SMILESCC(C)CNc1cc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)nc2c1C=CC2
InChIInChI=1S/C25H30N4O4/c1-16(2)15-26-21-14-22(27-19-5-3-4-17(19)21)28-20-7-6-18(23-24(20)33-13-12-32-23)25(30)29-8-10-31-11-9-29/h3-4,6-7,14,16H,5,8-13,15H2,1-2H3,(H2,26,27,28)
InChIKeySXCSREBRKKVDHC-UHFFFAOYSA-N
XLogP3.71
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-(2-methylpropylamino)-7H-cyclopenta[b]pyridin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[[4-(2-methylpropylamino)-7H-cyclopenta[b]pyridin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone (CID 163979493) is [5-[[4-(2-methylpropylamino)-7H-cyclopenta[b]pyridin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[[4-(2-methylpropylamino)-7H-cyclopenta[b]pyridin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[[4-(2-methylpropylamino)-7H-cyclopenta[b]pyridin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone is CC(C)CNc1cc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)nc2c1C=CC2.
What is the InChIKey of [5-[[4-(2-methylpropylamino)-7H-cyclopenta[b]pyridin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?
The InChIKey is SXCSREBRKKVDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-16(2)15-26-21-14-22(27-19-5-3-4-17(19)21)28-20-7-6-18(23-24(20)33-13-12-32-23)25(30)29-8-10-31-11-9-29/h3-4,6-7,14,16H,5,8-13,15H2,1-2H3,(H2,26,27,28).
What are the key properties of [5-[[4-(2-methylpropylamino)-7H-cyclopenta[b]pyridin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?
[5-[[4-(2-methylpropylamino)-7H-cyclopenta[b]pyridin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone has a molecular weight of 450.54 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(2-methylpropylamino)-7H-cyclopenta[b]pyridin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 163979493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).