3-(3-methoxypropyl)-6-[6-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

C26H32N6O4 — CID 59535679

IUPAC3-(3-methoxypropyl)-6-[6-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCOCCCN1CCN(c2ccc(-c3nc(=O)n(CCCOC)c4c3oc3ncccc34)cn2)CC1
InChIInChI=1S/C26H32N6O4/c1-34-16-4-10-30-12-14-31(15-13-30)21-8-7-19(18-28-21)22-24-23(20-6-3-9-27-25(20)36-24)32(26(33)29-22)11-5-17-35-2/h3,6-9,18H,4-5,10-17H2,1-2H3
InChIKeyWWEHORLLNBHOPF-UHFFFAOYSA-N
MW492.58 g/mol
LogP2.79
Rot. Bonds10

About 3-(3-methoxypropyl)-6-[6-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

3-(3-methoxypropyl)-6-[6-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (PubChem CID 59535679) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-6-[6-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.

Molecular Properties

Compound Name3-(3-methoxypropyl)-6-[6-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
PubChem CID59535679
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Name3-(3-methoxypropyl)-6-[6-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCOCCCN1CCN(c2ccc(-c3nc(=O)n(CCCOC)c4c3oc3ncccc34)cn2)CC1
InChIInChI=1S/C26H32N6O4/c1-34-16-4-10-30-12-14-31(15-13-30)21-8-7-19(18-28-21)22-24-23(20-6-3-9-27-25(20)36-24)32(26(33)29-22)11-5-17-35-2/h3,6-9,18H,4-5,10-17H2,1-2H3
InChIKeyWWEHORLLNBHOPF-UHFFFAOYSA-N
XLogP2.79
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-(3-methoxypropyl)-6-[6-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-6-[6-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The IUPAC name of 3-(3-methoxypropyl)-6-[6-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (CID 59535679) is 3-(3-methoxypropyl)-6-[6-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.
What is the SMILES notation for 3-(3-methoxypropyl)-6-[6-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The canonical SMILES for 3-(3-methoxypropyl)-6-[6-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is COCCCN1CCN(c2ccc(-c3nc(=O)n(CCCOC)c4c3oc3ncccc34)cn2)CC1.
What is the InChIKey of 3-(3-methoxypropyl)-6-[6-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The InChIKey is WWEHORLLNBHOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-34-16-4-10-30-12-14-31(15-13-30)21-8-7-19(18-28-21)22-24-23(20-6-3-9-27-25(20)36-24)32(26(33)29-22)11-5-17-35-2/h3,6-9,18H,4-5,10-17H2,1-2H3.
What are the key properties of 3-(3-methoxypropyl)-6-[6-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
3-(3-methoxypropyl)-6-[6-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one has a molecular weight of 492.58 g/mol, XLogP of 2.79, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-6-[6-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is sourced from PubChem (CID 59535679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).