9-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4,5,6-tetrahydro-1H-pyrido[2,3-d][1,3]diazocin-2-one

C27H37N5O2 — CID 143300653

IUPAC9-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4,5,6-tetrahydro-1H-pyrido[2,3-d][1,3]diazocin-2-one
SMILESO=C1NCCCc2ccc(OCCCCN3CCN(c4cccc5c4CCCC5)CC3)nc2N1
InChIInChI=1S/C27H37N5O2/c33-27-28-14-6-9-22-12-13-25(29-26(22)30-27)34-20-4-3-15-31-16-18-32(19-17-31)24-11-5-8-21-7-1-2-10-23(21)24/h5,8,11-13H,1-4,6-7,9-10,14-20H2,(H2,28,29,30,33)
InChIKeyOISHMWMIMKWFRB-UHFFFAOYSA-N
MW463.63 g/mol
LogP4.01
Rot. Bonds7

About 9-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4,5,6-tetrahydro-1H-pyrido[2,3-d][1,3]diazocin-2-one

9-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4,5,6-tetrahydro-1H-pyrido[2,3-d][1,3]diazocin-2-one (PubChem CID 143300653) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 9-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4,5,6-tetrahydro-1H-pyrido[2,3-d][1,3]diazocin-2-one.

Molecular Properties

Compound Name9-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4,5,6-tetrahydro-1H-pyrido[2,3-d][1,3]diazocin-2-one
PubChem CID143300653
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name9-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4,5,6-tetrahydro-1H-pyrido[2,3-d][1,3]diazocin-2-one
SMILESO=C1NCCCc2ccc(OCCCCN3CCN(c4cccc5c4CCCC5)CC3)nc2N1
InChIInChI=1S/C27H37N5O2/c33-27-28-14-6-9-22-12-13-25(29-26(22)30-27)34-20-4-3-15-31-16-18-32(19-17-31)24-11-5-8-21-7-1-2-10-23(21)24/h5,8,11-13H,1-4,6-7,9-10,14-20H2,(H2,28,29,30,33)
InChIKeyOISHMWMIMKWFRB-UHFFFAOYSA-N
XLogP4.01
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4,5,6-tetrahydro-1H-pyrido[2,3-d][1,3]diazocin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4,5,6-tetrahydro-1H-pyrido[2,3-d][1,3]diazocin-2-one?
The IUPAC name of 9-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4,5,6-tetrahydro-1H-pyrido[2,3-d][1,3]diazocin-2-one (CID 143300653) is 9-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4,5,6-tetrahydro-1H-pyrido[2,3-d][1,3]diazocin-2-one.
What is the SMILES notation for 9-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4,5,6-tetrahydro-1H-pyrido[2,3-d][1,3]diazocin-2-one?
The canonical SMILES for 9-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4,5,6-tetrahydro-1H-pyrido[2,3-d][1,3]diazocin-2-one is O=C1NCCCc2ccc(OCCCCN3CCN(c4cccc5c4CCCC5)CC3)nc2N1.
What is the InChIKey of 9-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4,5,6-tetrahydro-1H-pyrido[2,3-d][1,3]diazocin-2-one?
The InChIKey is OISHMWMIMKWFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2/c33-27-28-14-6-9-22-12-13-25(29-26(22)30-27)34-20-4-3-15-31-16-18-32(19-17-31)24-11-5-8-21-7-1-2-10-23(21)24/h5,8,11-13H,1-4,6-7,9-10,14-20H2,(H2,28,29,30,33).
What are the key properties of 9-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4,5,6-tetrahydro-1H-pyrido[2,3-d][1,3]diazocin-2-one?
9-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4,5,6-tetrahydro-1H-pyrido[2,3-d][1,3]diazocin-2-one has a molecular weight of 463.63 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4,5,6-tetrahydro-1H-pyrido[2,3-d][1,3]diazocin-2-one is sourced from PubChem (CID 143300653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).