8-[[4-(2-methyl-1,3-benzoxazol-6-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one

C25H35N5O2 — CID 154584643

IUPAC8-[[4-(2-methyl-1,3-benzoxazol-6-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one
SMILESCc1nc2ccc(N3CCN(CC4CCC5C(C4)NC(=O)C4CCCNC45)CC3)cc2o1
InChIInChI=1S/C25H35N5O2/c1-16-27-21-7-5-18(14-23(21)32-16)30-11-9-29(10-12-30)15-17-4-6-19-22(13-17)28-25(31)20-3-2-8-26-24(19)20/h5,7,14,17,19-20,22,24,26H,2-4,6,8-13,15H2,1H3,(H,28,31)
InChIKeyFZJOYPAFUDOHDW-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.54
Rot. Bonds3

About 8-[[4-(2-methyl-1,3-benzoxazol-6-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one

8-[[4-(2-methyl-1,3-benzoxazol-6-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 154584643) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 8-[[4-(2-methyl-1,3-benzoxazol-6-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name8-[[4-(2-methyl-1,3-benzoxazol-6-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one
PubChem CID154584643
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name8-[[4-(2-methyl-1,3-benzoxazol-6-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one
SMILESCc1nc2ccc(N3CCN(CC4CCC5C(C4)NC(=O)C4CCCNC45)CC3)cc2o1
InChIInChI=1S/C25H35N5O2/c1-16-27-21-7-5-18(14-23(21)32-16)30-11-9-29(10-12-30)15-17-4-6-19-22(13-17)28-25(31)20-3-2-8-26-24(19)20/h5,7,14,17,19-20,22,24,26H,2-4,6,8-13,15H2,1H3,(H,28,31)
InChIKeyFZJOYPAFUDOHDW-UHFFFAOYSA-N
XLogP2.54
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[[4-(2-methyl-1,3-benzoxazol-6-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(2-methyl-1,3-benzoxazol-6-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of 8-[[4-(2-methyl-1,3-benzoxazol-6-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one (CID 154584643) is 8-[[4-(2-methyl-1,3-benzoxazol-6-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for 8-[[4-(2-methyl-1,3-benzoxazol-6-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for 8-[[4-(2-methyl-1,3-benzoxazol-6-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one is Cc1nc2ccc(N3CCN(CC4CCC5C(C4)NC(=O)C4CCCNC45)CC3)cc2o1.
What is the InChIKey of 8-[[4-(2-methyl-1,3-benzoxazol-6-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is FZJOYPAFUDOHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-16-27-21-7-5-18(14-23(21)32-16)30-11-9-29(10-12-30)15-17-4-6-19-22(13-17)28-25(31)20-3-2-8-26-24(19)20/h5,7,14,17,19-20,22,24,26H,2-4,6,8-13,15H2,1H3,(H,28,31).
What are the key properties of 8-[[4-(2-methyl-1,3-benzoxazol-6-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one?
8-[[4-(2-methyl-1,3-benzoxazol-6-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 437.59 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(2-methyl-1,3-benzoxazol-6-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 154584643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).